3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide

C36H42N2O4P2 — CID 134572645

About 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide

3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide (PubChem CID 134572645) has the molecular formula C36H42N2O4P2 and a molecular weight of 628.69 g/mol. Its IUPAC name is 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide.

Molecular Properties

• Compound Name: 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
• PubChem CID: 134572645
• Molecular Formula: C36H42N2O4P2
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.26
• IUPAC Name: 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
• SMILES: COc1cccc2c1P(=O)(C(C)(C)C)C(C1N(c3ccccc3)c3cccc(OC)c3P1(=O)C(C)(C)C)N2c1ccccc1
• InChI: InChI=1S/C36H42N2O4P2/c1-35(2,3)43(39)31-27(21-15-23-29(31)41-7)37(25-17-11-9-12-18-25)33(43)34-38(26-19-13-10-14-20-26)28-22-16-24-30(42-8)32(28)44(34,40)36(4,5)6/h9-24,33-34H,1-8H3
• InChIKey: IQHJCTOAANXPGX-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?

The IUPAC name of 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide (CID 134572645) is 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide.

What is the SMILES notation for 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?

The canonical SMILES for 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide is COc1cccc2c1P(=O)(C(C)(C)C)C(C1N(c3ccccc3)c3cccc(OC)c3P1(=O)C(C)(C)C)N2c1ccccc1.

What is the InChIKey of 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?

The InChIKey is IQHJCTOAANXPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O4P2/c1-35(2,3)43(39)31-27(21-15-23-29(31)41-7)37(25-17-11-9-12-18-25)33(43)34-38(26-19-13-10-14-20-26)28-22-16-24-30(42-8)32(28)44(34,40)36(4,5)6/h9-24,33-34H,1-8H3.

What are the key properties of 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?

3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide has a molecular weight of 628.69 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide is sourced from PubChem (CID 134572645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).