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Isophthalaldehyde/tris(2-aminoethyl)amine cage

PubChem CID
636061
Structure
Isophthalaldehyde/tris(2-aminoethyl)amine cage_small.png
Isophthalaldehyde/tris(2-aminoethyl)amine cage_3D_Structure.png
Molecular Formula
Synonyms
  • Isophthalaldehyde/tris(2-aminoethyl)amine cage
  • CHEBI:188505
  • DWOBKVVBXJKNBV-MOHXMFTGSA-N
  • 1,4,12,15,18,26,31,39-Octaazapentacyclo[13.13.13.1(6,10).1(20,24).1(33,37)]tetratetraconta-4,6,8,10(44),11,18,20,22,24(43),25,31,33,35,37(42),38-pentadecaene
  • 1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-4,6(44),7,9,11,18,20,22,24(43),25,31,33(42),34,36,38-pentadecaene
Molecular Weight
586.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18
Description
Isophthalaldehyde/tris(2-aminoethyl)amine cage is a benzenoid aromatic compound.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Isophthalaldehyde/tris(2-aminoethyl)amine cage.png

1.2 3D Conformer

1.3 Crystal Structures

COD records with this CID as component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-4,6(44),7,9,11,18,20,22,24(43),25,31,33(42),34,36,38-pentadecaene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C36H42N8/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44/h1-9,22-30H,10-21H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

DWOBKVVBXJKNBV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CN2CCN=CC3=CC(=CC=C3)C=NCCN(CCN=CC4=CC=CC(=C4)C=N1)CCN=CC5=CC=CC(=C5)C=NCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C36H42N8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
586.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
586.35324337 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
586.35324337 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
80.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
791
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
157749
Library
Main library
Total Peaks
308
m/z Top Peak
586
m/z 2nd Highest
56
m/z 3rd Highest
587
Thumbnail
Thumbnail

6 Literature

6.1 Consolidated References

6.2 Springer Nature References

6.3 Thieme References

6.4 Nature Journal References

6.5 Chemical Co-Occurrences in Literature

7 Classification

7.1 ChEBI Ontology

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    Isophthalaldehyde/tris(2-aminoethyl)amine cage
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:188505
  2. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. Nature Chemistry
  5. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1,4,12,15,18,26,31,39-Octaazapentacyclo[13.13.13.1(6,10).1(20,24).1(33,37)]tetratetraconta-4,6,8,10(44),11,18,20,22,24(43),25,31,33,35,37(42),38-pentadecaene
    http://www.nist.gov/srd/nist1a.cfm
  6. Springer Nature
  7. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS