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Tris(6-cycloheptylnaphthalen-2-yl) phosphite

PubChem CID
20297578
Structure
Tris(6-cycloheptylnaphthalen-2-yl) phosphite_small.png
Molecular Formula
Synonyms
SCHEMBL11042331
Molecular Weight
749.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-12-05
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tris(6-cycloheptylnaphthalen-2-yl) phosphite.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

tris(6-cycloheptylnaphthalen-2-yl) phosphite
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C51H57O3P/c1-2-8-14-37(13-7-1)40-19-22-46-34-49(28-25-43(46)31-40)52-55(53-50-29-26-44-32-41(20-23-47(44)35-50)38-15-9-3-4-10-16-38)54-51-30-27-45-33-42(21-24-48(45)36-51)39-17-11-5-6-12-18-39/h19-39H,1-18H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1CCCC(CC1)C2=CC3=C(C=C2)C=C(C=C3)OP(OC4=CC5=C(C=C4)C=C(C=C5)C6CCCCCC6)OC7=CC8=C(C=C7)C=C(C=C8)C9CCCCCC9
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C51H57O3P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
749.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
18.5
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
748.40453267 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
748.40453267 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
27.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
55
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
983
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 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

6 Information Sources

CONTENTS