1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene

C32H30O2P2 — CID 147580764

IUPAC1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene
SMILESO=P(Cc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1)(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C32H30O2P2/c33-35(29-13-5-1-6-14-29,30-15-7-2-8-16-30)25-27-21-23-28(24-22-27)26-36(34,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-3,5-11,13-24H,4,12,25-26H2
InChIKeyFWJLWHMLFAITKY-UHFFFAOYSA-N
MW508.54 g/mol
LogP7.62
Rot. Bonds8

About 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene

1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene (PubChem CID 147580764) has the molecular formula C32H30O2P2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene
PubChem CID147580764
Molecular FormulaC32H30O2P2
Molecular Weight508.54 g/mol
Exact Mass508.17
IUPAC Name1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene
SMILESO=P(Cc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1)(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C32H30O2P2/c33-35(29-13-5-1-6-14-29,30-15-7-2-8-16-30)25-27-21-23-28(24-22-27)26-36(34,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-3,5-11,13-24H,4,12,25-26H2
InChIKeyFWJLWHMLFAITKY-UHFFFAOYSA-N
XLogP7.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene?
The IUPAC name of 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene (CID 147580764) is 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene.
What is the SMILES notation for 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene?
The canonical SMILES for 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene is O=P(Cc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1)(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene?
The InChIKey is FWJLWHMLFAITKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O2P2/c33-35(29-13-5-1-6-14-29,30-15-7-2-8-16-30)25-27-21-23-28(24-22-27)26-36(34,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-3,5-11,13-24H,4,12,25-26H2.
What are the key properties of 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene?
1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene has a molecular weight of 508.54 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene is sourced from PubChem (CID 147580764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).