1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one

C43H32N2O3P2 — CID 88535801

IUPAC1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one
SMILESO=c1n(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)c2ccccc2n1-c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H32N2O3P2/c46-43-44(33-17-15-27-39(31-33)49(47,35-19-5-1-6-20-35)36-21-7-2-8-22-36)41-29-13-14-30-42(41)45(43)34-18-16-28-40(32-34)50(48,37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H
InChIKeyFBIREEFZMKXARP-UHFFFAOYSA-N
MW686.69 g/mol
LogP7.06
Rot. Bonds8

About 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one

1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one (PubChem CID 88535801) has the molecular formula C43H32N2O3P2 and a molecular weight of 686.69 g/mol. Its IUPAC name is 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one
PubChem CID88535801
Molecular FormulaC43H32N2O3P2
Molecular Weight686.69 g/mol
Exact Mass686.19
IUPAC Name1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one
SMILESO=c1n(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)c2ccccc2n1-c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H32N2O3P2/c46-43-44(33-17-15-27-39(31-33)49(47,35-19-5-1-6-20-35)36-21-7-2-8-22-36)41-29-13-14-30-42(41)45(43)34-18-16-28-40(32-34)50(48,37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H
InChIKeyFBIREEFZMKXARP-UHFFFAOYSA-N
XLogP7.06
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one?
The IUPAC name of 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one (CID 88535801) is 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one.
What is the SMILES notation for 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one?
The canonical SMILES for 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one is O=c1n(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)c2ccccc2n1-c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one?
The InChIKey is FBIREEFZMKXARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O3P2/c46-43-44(33-17-15-27-39(31-33)49(47,35-19-5-1-6-20-35)36-21-7-2-8-22-36)41-29-13-14-30-42(41)45(43)34-18-16-28-40(32-34)50(48,37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H.
What are the key properties of 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one?
1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one has a molecular weight of 686.69 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one is sourced from PubChem (CID 88535801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).