3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

C28H32FN4OPS — CID 4115106

About 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4115106) has the molecular formula C28H32FN4OPS and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 4115106
• Molecular Formula: C28H32FN4OPS
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C28H32FN4OPS/c1-18-24-26(33(31-18)20-11-7-6-8-12-20)30-25(21-13-9-10-14-22(21)29)32(5)35(24,36)34-23-17-19-15-16-28(23,4)27(19,2)3/h6-14,19,23H,15-17H2,1-5H3
• InChIKey: IDVUMKFWWHWXBV-UHFFFAOYSA-N
• XLogP: 6.51
• 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	522.63
LogP ≤ 5	6.51
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-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

The IUPAC name of 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4115106) is 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.

What is the SMILES notation for 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

The canonical SMILES for 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccccc1F)=N2.

What is the InChIKey of 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

The InChIKey is IDVUMKFWWHWXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN4OPS/c1-18-24-26(33(31-18)20-11-7-6-8-12-20)30-25(21-13-9-10-14-22(21)29)32(5)35(24,36)34-23-17-19-15-16-28(23,4)27(19,2)3/h6-14,19,23H,15-17H2,1-5H3.

What are the key properties of 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 522.63 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4115106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).