1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene

C36H28O2P2 — CID 88865103

IUPAC1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C36H28O2P2/c37-39(31-17-5-1-6-18-31,32-19-7-2-8-20-32)35-25-13-15-29(27-35)30-16-14-26-36(28-30)40(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-28H
InChIKeyXCHUTEDQGYBVGX-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.63
Rot. Bonds7

About 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene

1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene (PubChem CID 88865103) has the molecular formula C36H28O2P2 and a molecular weight of 554.57 g/mol. Its IUPAC name is 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene.

Molecular Properties

Compound Name1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
PubChem CID88865103
Molecular FormulaC36H28O2P2
Molecular Weight554.57 g/mol
Exact Mass554.16
IUPAC Name1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C36H28O2P2/c37-39(31-17-5-1-6-18-31,32-19-7-2-8-20-32)35-25-13-15-29(27-35)30-16-14-26-36(28-30)40(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-28H
InChIKeyXCHUTEDQGYBVGX-UHFFFAOYSA-N
XLogP6.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.63
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-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene?
The IUPAC name of 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene (CID 88865103) is 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene.
What is the SMILES notation for 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene?
The canonical SMILES for 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene?
The InChIKey is XCHUTEDQGYBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O2P2/c37-39(31-17-5-1-6-18-31,32-19-7-2-8-20-32)35-25-13-15-29(27-35)30-16-14-26-36(28-30)40(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-28H.
What are the key properties of 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene?
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene has a molecular weight of 554.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene is sourced from PubChem (CID 88865103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).