(5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine

C31H32N5PS — CID 2317440

About (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine

(5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine (PubChem CID 2317440) has the molecular formula C31H32N5PS and a molecular weight of 537.67 g/mol. Its IUPAC name is (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine.

Molecular Properties

• Compound Name: (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
• PubChem CID: 2317440
• Molecular Formula: C31H32N5PS
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.21
• IUPAC Name: (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
• SMILES: Cc1cccc(NP2(=S)/C(=C3/N(C)c4ccccc4C3(C)C)C=Nc3c2c(C)nn3-c2ccccc2)c1C
• InChI: InChI=1S/C31H32N5PS/c1-20-13-12-17-25(21(20)2)34-37(38)27(29-31(4,5)24-16-10-11-18-26(24)35(29)6)19-32-30-28(37)22(3)33-36(30)23-14-8-7-9-15-23/h7-19H,1-6H3,(H,34,38)/b29-27+
• InChIKey: RESIFQOWCFUZKU-ORIPQNMZSA-N
• XLogP: 7.28
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine?

The IUPAC name of (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine (CID 2317440) is (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine.

What is the SMILES notation for (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine?

The canonical SMILES for (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine is Cc1cccc(NP2(=S)/C(=C3/N(C)c4ccccc4C3(C)C)C=Nc3c2c(C)nn3-c2ccccc2)c1C.

What is the InChIKey of (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine?

The InChIKey is RESIFQOWCFUZKU-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32N5PS/c1-20-13-12-17-25(21(20)2)34-37(38)27(29-31(4,5)24-16-10-11-18-26(24)35(29)6)19-32-30-28(37)22(3)33-36(30)23-14-8-7-9-15-23/h7-19H,1-6H3,(H,34,38)/b29-27+.

What are the key properties of (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine?

(5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine has a molecular weight of 537.67 g/mol, XLogP of 7.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine is sourced from PubChem (CID 2317440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).