1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene

C44H61NP2 — CID 87735220

About 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene

1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene (PubChem CID 87735220) has the molecular formula C44H61NP2 and a molecular weight of 665.93 g/mol. Its IUPAC name is 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene.

Molecular Properties

• Compound Name: 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene
• PubChem CID: 87735220
• Molecular Formula: C44H61NP2
• Molecular Weight: 665.93 g/mol
• Exact Mass: 665.43
• IUPAC Name: 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene
• SMILES: CC(C)(C)Cc1ccc(P(NP(c2ccc(CC(C)(C)C)cc2)c2ccc(CC(C)(C)C)cc2)c2ccc(CC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C44H61NP2/c1-41(2,3)29-33-13-21-37(22-14-33)46(38-23-15-34(16-24-38)30-42(4,5)6)45-47(39-25-17-35(18-26-39)31-43(7,8)9)40-27-19-36(20-28-40)32-44(10,11)12/h13-28,45H,29-32H2,1-12H3
• InChIKey: OSUIDZFJGODYBW-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.93
LogP ≤ 5	11.03
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 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene?

The IUPAC name of 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene (CID 87735220) is 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene.

What is the SMILES notation for 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene?

The canonical SMILES for 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene is CC(C)(C)Cc1ccc(P(NP(c2ccc(CC(C)(C)C)cc2)c2ccc(CC(C)(C)C)cc2)c2ccc(CC(C)(C)C)cc2)cc1.

What is the InChIKey of 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene?

The InChIKey is OSUIDZFJGODYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61NP2/c1-41(2,3)29-33-13-21-37(22-14-33)46(38-23-15-34(16-24-38)30-42(4,5)6)45-47(39-25-17-35(18-26-39)31-43(7,8)9)40-27-19-36(20-28-40)32-44(10,11)12/h13-28,45H,29-32H2,1-12H3.

What are the key properties of 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene?

1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene has a molecular weight of 665.93 g/mol, XLogP of 11.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[bis[4-(2,2-dimethylpropyl)phenyl]phosphanylamino]-[4-(2,2-dimethylpropyl)phenyl]phosphanyl]-4-(2,2-dimethylpropyl)benzene is sourced from PubChem (CID 87735220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).