3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

C26H17Cl2O2P — CID 71739226

IUPAC3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESO=P1(c2ccccc2)OC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C26H17Cl2O2P/c27-20-14-10-18(11-15-20)25-23-8-4-5-9-24(23)31(29,22-6-2-1-3-7-22)30-26(25)19-12-16-21(28)17-13-19/h1-17H
InChIKeyPFFSQGQLZLFJCM-UHFFFAOYSA-N
MW463.30 g/mol
LogP7.17
Rot. Bonds3

About 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 71739226) has the molecular formula C26H17Cl2O2P and a molecular weight of 463.30 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID71739226
Molecular FormulaC26H17Cl2O2P
Molecular Weight463.30 g/mol
Exact Mass462.03
IUPAC Name3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESO=P1(c2ccccc2)OC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C26H17Cl2O2P/c27-20-14-10-18(11-15-20)25-23-8-4-5-9-24(23)31(29,22-6-2-1-3-7-22)30-26(25)19-12-16-21(28)17-13-19/h1-17H
InChIKeyPFFSQGQLZLFJCM-UHFFFAOYSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.30
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 71739226) is 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is O=P1(c2ccccc2)OC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is PFFSQGQLZLFJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2O2P/c27-20-14-10-18(11-15-20)25-23-8-4-5-9-24(23)31(29,22-6-2-1-3-7-22)30-26(25)19-12-16-21(28)17-13-19/h1-17H.
What are the key properties of 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 463.30 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 71739226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).