An official website of the United States government

Superphenalene

PubChem CID
16179567
Structure
Superphenalene_small.png
Molecular Formula
Synonyms
  • Superphenalene
  • DTXSID301336954
  • 196505-76-7
Molecular Weight
1183.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-07-04
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Superphenalene.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetratriacontacyclo[48.4.4.413,14.442,47.329,31.26,56.249,57.119,23.124,28.132,36.137,41.05,55.054,58.459,60.469,70.476,77.371,73.211,61.265,68.010,62.018,74.046,66.063,93.064,87.067,90.072,83.075,82.078,92.079,95.080,85.081,84.086,94.088,89.091,96]hexanonaconta-1(54),2,4,6(62),7,9,11,13(77),14,16,18,20,22,24(72),25,27,29(71),30,32,34,36(68),37,39,41,43,45,47(63),48,50,52,55,57,59(96),60(93),61(91),64(87),65,67(90),69,73(82),74,76(81),78(92),79,83,85,88,94-octatetracontaene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C96H30/c1-10-31-37-16-4-22-43-49-28-51-45-24-6-18-39-33-12-2-14-35-41-20-8-26-47-53-30-54-48-27-9-21-42-36-15-3-13-34-40-19-7-25-46-52-29-50-44-23-5-17-38-32(11-1)55(31)70-73(58(37)43)82-64(49)79-66(51)84-75(60(39)45)71(56(33)35)77(62(41)47)86-68(53)81-69(54)87-78(63(42)48)72(57(34)36)76(61(40)46)85-67(52)80-65(50)83(74(70)59(38)44)91(82)94-88(79)95(92(84)86)90(81)96(89(80)94)93(85)87/h1-30H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC2=C3C=CC=C4C3=C5C6=C2C(=C1)C7=C8C6=C9C1=C2C3=C(C=C1C8=CC=C7)C1=CC=CC6=C7C=CC=C8C7=C7C(=C61)C3=C1C3=C7C6=C8C=CC=C6C6=C3C3=C7C(=C6)C6=CC=CC8=C6C6=C7C7=C%10C%11=C(C=C4C4=C%11C%11=C(C9=C45)C2=C1C3=C%117)C1=CC=CC2=C3C=CC=C8C3=C6C%10=C21
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C96H30
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikipedia

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1183.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
29.5
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
0
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
1183.238105792 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1182.234750957 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
96
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3000
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)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Classification

7.1 EPA DSSTox Classification

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Dibenzo[uv,a1b1]benzo[5′′′′,6′′′′]naphthaceno[1′′′′,12′′′′,11′′′′,10′′′′:3′′′,4′′′,10′′′,5′′′,6′′′]anthra[2′′′,1′′′,9′′′,8′′′,7′′′:4′′,5′′,6′′,7′′]naphthaceno[2′′,1′′,12′′,11′′,10′′,9′′:5′,6′,7′,8′,9′]heptaceno[1′,18′,17′,16′,15′,14′,13′:3,4,5,6,7,8,9,10]hexaceno[2,1,16,15,14,13,12,11-defghijklmno]heptacene
    https://commonchemistry.cas.org/detail?cas_rn=196505-76-7
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. Wikipedia
  5. PubChem
  6. PATENTSCOPE (WIPO)
CONTENTS