N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide

C35H42NOPS — CID 162401683

About N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide

N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162401683) has the molecular formula C35H42NOPS and a molecular weight of 555.77 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 162401683
• Molecular Formula: C35H42NOPS
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.27
• IUPAC Name: N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide
• SMILES: CC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2C(NS(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H42NOPS/c1-24-31(27-17-13-10-14-18-27)38-23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-39(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,30,36H,23H2,1-8H3
• InChIKey: QVRVFPQBZXAARP-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide (CID 162401683) is N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide is CC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2C(NS(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide?

The InChIKey is QVRVFPQBZXAARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42NOPS/c1-24-31(27-17-13-10-14-18-27)38-23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-39(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,30,36H,23H2,1-8H3.

What are the key properties of N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide?

N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 555.77 g/mol, XLogP of 9.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).