1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine

C38H30N2O4P2 — CID 5051260

IUPAC1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine
SMILESO=P1(Nc2cccc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)c2)C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C38H30N2O4P2/c41-45(25-35(29-14-5-1-6-15-29)43-36(26-45)30-16-7-2-8-17-30)39-33-22-13-23-34(24-33)40-46(42)27-37(31-18-9-3-10-19-31)44-38(28-46)32-20-11-4-12-21-32/h1-28H,(H,39,41)(H,40,42)
InChIKeyUWSODFQIUKRAKN-UHFFFAOYSA-N
MW640.62 g/mol
LogP11.12
Rot. Bonds8

About 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine

1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine (PubChem CID 5051260) has the molecular formula C38H30N2O4P2 and a molecular weight of 640.62 g/mol. Its IUPAC name is 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine
PubChem CID5051260
Molecular FormulaC38H30N2O4P2
Molecular Weight640.62 g/mol
Exact Mass640.17
IUPAC Name1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine
SMILESO=P1(Nc2cccc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)c2)C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C38H30N2O4P2/c41-45(25-35(29-14-5-1-6-15-29)43-36(26-45)30-16-7-2-8-17-30)39-33-22-13-23-34(24-33)40-46(42)27-37(31-18-9-3-10-19-31)44-38(28-46)32-20-11-4-12-21-32/h1-28H,(H,39,41)(H,40,42)
InChIKeyUWSODFQIUKRAKN-UHFFFAOYSA-N
XLogP11.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine 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-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine (CID 5051260) is 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine is O=P1(Nc2cccc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)c2)C=C(c2ccccc2)OC(c2ccccc2)=C1.
What is the InChIKey of 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine?
The InChIKey is UWSODFQIUKRAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O4P2/c41-45(25-35(29-14-5-1-6-15-29)43-36(26-45)30-16-7-2-8-17-30)39-33-22-13-23-34(24-33)40-46(42)27-37(31-18-9-3-10-19-31)44-38(28-46)32-20-11-4-12-21-32/h1-28H,(H,39,41)(H,40,42).
What are the key properties of 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine?
1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine has a molecular weight of 640.62 g/mol, XLogP of 11.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 5051260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).