3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C38H33BrFN6OPS — CID 5104075

About 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 5104075) has the molecular formula C38H33BrFN6OPS and a molecular weight of 751.67 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 5104075
• Molecular Formula: C38H33BrFN6OPS
• Molecular Weight: 751.67 g/mol
• Exact Mass: 750.13
• IUPAC Name: 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(c4ccccc4)CC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C38H33BrFN6OPS/c1-26-25-34(27(2)45(26)32-19-17-30(40)18-20-32)35-36-37(46(42-35)33-11-7-4-8-12-33)41-38(28-13-15-29(39)16-14-28)47-48(36,49)44-23-21-43(22-24-44)31-9-5-3-6-10-31/h3-20,25H,21-24H2,1-2H3
• InChIKey: LIYNGYHCXBUUHH-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 50.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.67
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 5104075) is 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(c4ccccc4)CC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is LIYNGYHCXBUUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BrFN6OPS/c1-26-25-34(27(2)45(26)32-19-17-30(40)18-20-32)35-36-37(46(42-35)33-11-7-4-8-12-33)41-38(28-13-15-29(39)16-14-28)47-48(36,49)44-23-21-43(22-24-44)31-9-5-3-6-10-31/h3-20,25H,21-24H2,1-2H3.

What are the key properties of 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 751.67 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 5104075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).