3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C28H34FN4OPS — CID 3691791

About 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 3691791) has the molecular formula C28H34FN4OPS and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 3691791
• Molecular Formula: C28H34FN4OPS
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C28H34FN4OPS/c1-18(2)24-16-11-19(3)17-25(24)34-35(36)26-20(4)31-33(23-9-7-6-8-10-23)28(26)30-27(32(35)5)21-12-14-22(29)15-13-21/h6-10,12-15,18-19,24-25H,11,16-17H2,1-5H3
• InChIKey: CHPBTGMXHDEMPS-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
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 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 3691791) is 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

What is the SMILES notation for 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The canonical SMILES for 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C)C(c1ccc(F)cc1)=N2.

What is the InChIKey of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The InChIKey is CHPBTGMXHDEMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN4OPS/c1-18(2)24-16-11-19(3)17-25(24)34-35(36)26-20(4)31-33(23-9-7-6-8-10-23)28(26)30-27(32(35)5)21-12-14-22(29)15-13-21/h6-10,12-15,18-19,24-25H,11,16-17H2,1-5H3.

What are the key properties of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 524.65 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 3691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).