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

C29H27BrN5PS — CID 5045486

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

N-(3-bromophenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine (PubChem CID 5045486) has the molecular formula C29H27BrN5PS and a molecular weight of 588.52 g/mol. Its IUPAC name is N-(3-bromophenyl)-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: N-(3-bromophenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
• PubChem CID: 5045486
• Molecular Formula: C29H27BrN5PS
• Molecular Weight: 588.52 g/mol
• Exact Mass: 587.09
• IUPAC Name: N-(3-bromophenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1cccc(Br)c1)C(=C1N(C)c3ccccc3C1(C)C)C=N2
• InChI: InChI=1S/C29H27BrN5PS/c1-19-26-28(35(32-19)22-13-6-5-7-14-22)31-18-25(36(26,37)33-21-12-10-11-20(30)17-21)27-29(2,3)23-15-8-9-16-24(23)34(27)4/h5-18H,1-4H3,(H,33,37)
• InChIKey: OMLRPJBHZPAGTD-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	7.43
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 N-(3-bromophenyl)-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 N-(3-bromophenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine (CID 5045486) is N-(3-bromophenyl)-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 N-(3-bromophenyl)-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 N-(3-bromophenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine is Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1cccc(Br)c1)C(=C1N(C)c3ccccc3C1(C)C)C=N2.

What is the InChIKey of N-(3-bromophenyl)-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 OMLRPJBHZPAGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN5PS/c1-19-26-28(35(32-19)22-13-6-5-7-14-22)31-18-25(36(26,37)33-21-12-10-11-20(30)17-21)27-29(2,3)23-15-8-9-16-24(23)34(27)4/h5-18H,1-4H3,(H,33,37).

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

N-(3-bromophenyl)-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 588.52 g/mol, XLogP of 7.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-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 5045486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).