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

C28H33N4OPS — CID 5057212

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

2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 5057212) has the molecular formula C28H33N4OPS and a molecular weight of 504.64 g/mol. Its IUPAC name is 2,7-dimethyl-3,5-diphenyl-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: 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 5057212
• Molecular Formula: C28H33N4OPS
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2,7-dimethyl-3,5-diphenyl-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(c1ccccc1)=N2
• InChI: InChI=1S/C28H33N4OPS/c1-19-24-26(32(30-19)22-14-10-7-11-15-22)29-25(20-12-8-6-9-13-20)31(5)34(24,35)33-23-18-21-16-17-28(23,4)27(21,2)3/h6-15,21,23H,16-18H2,1-5H3
• InChIKey: XLZAHPAFJAABKZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	6.37
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 2,7-dimethyl-3,5-diphenyl-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 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 5057212) is 2,7-dimethyl-3,5-diphenyl-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 2,7-dimethyl-3,5-diphenyl-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 2,7-dimethyl-3,5-diphenyl-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(c1ccccc1)=N2.

What is the InChIKey of 2,7-dimethyl-3,5-diphenyl-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 XLZAHPAFJAABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N4OPS/c1-19-24-26(32(30-19)22-14-10-7-11-15-22)29-25(20-12-8-6-9-13-20)31(5)34(24,35)33-23-18-21-16-17-28(23,4)27(21,2)3/h6-15,21,23H,16-18H2,1-5H3.

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

2,7-dimethyl-3,5-diphenyl-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 504.64 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-3,5-diphenyl-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 5057212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).