1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C28H34FN4OPS — CID 2324548

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

1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 2324548) has the molecular formula C28H34FN4OPS and a molecular weight of 524.65 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

• Compound Name: 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 2324548
• Molecular Formula: C28H34FN4OPS
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CCC(C(C)(C)C)CC1)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C28H34FN4OPS/c1-19-25-27(33(31-19)23-9-7-6-8-10-23)30-26(20-11-15-22(29)16-12-20)32(5)35(25,36)34-24-17-13-21(14-18-24)28(2,3)4/h6-12,15-16,21,24H,13-14,17-18H2,1-5H3
• InChIKey: ATWCJELLHSZIMY-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	6.90
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 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The IUPAC name of 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 2324548) is 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

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

The canonical SMILES for 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CCC(C(C)(C)C)CC1)N(C)C(c1ccc(F)cc1)=N2.

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

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

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

1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 524.65 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 2324548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).