1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene

C36H30O3P2 — CID 155112169

IUPAC1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene
SMILESO=P(C1=CCCC=C1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30O3P2/c37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-3,5-11,13-28H,4,12H2
InChIKeyYCYAJRIILVXQIK-UHFFFAOYSA-N
MW572.58 g/mol
LogP7.67
Rot. Bonds8

About 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene

1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene (PubChem CID 155112169) has the molecular formula C36H30O3P2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene.

Molecular Properties

Compound Name1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene
PubChem CID155112169
Molecular FormulaC36H30O3P2
Molecular Weight572.58 g/mol
Exact Mass572.17
IUPAC Name1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene
SMILESO=P(C1=CCCC=C1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30O3P2/c37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-3,5-11,13-28H,4,12H2
InChIKeyYCYAJRIILVXQIK-UHFFFAOYSA-N
XLogP7.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene?
The IUPAC name of 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene (CID 155112169) is 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene.
What is the SMILES notation for 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene?
The canonical SMILES for 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene is O=P(C1=CCCC=C1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene?
The InChIKey is YCYAJRIILVXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O3P2/c37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-3,5-11,13-28H,4,12H2.
What are the key properties of 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene?
1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene has a molecular weight of 572.58 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-2-(2-diphenylphosphorylphenoxy)benzene is sourced from PubChem (CID 155112169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).