(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole

C36H42N2O2P2 — CID 134572609

About (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole

(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole (PubChem CID 134572609) has the molecular formula C36H42N2O2P2 and a molecular weight of 596.69 g/mol. Its IUPAC name is (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole.

Molecular Properties

• Compound Name: (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole
• PubChem CID: 134572609
• Molecular Formula: C36H42N2O2P2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole
• SMILES: COc1cccc2c1[P@](C(C)(C)C)C(C1N(c3ccccc3)c3cccc(OC)c3[P@]1C(C)(C)C)N2c1ccccc1
• InChI: InChI=1S/C36H42N2O2P2/c1-35(2,3)41-31-27(21-15-23-29(31)39-7)37(25-17-11-9-12-18-25)33(41)34-38(26-19-13-10-14-20-26)28-22-16-24-30(40-8)32(28)42(34)36(4,5)6/h9-24,33-34H,1-8H3/t33?,34?,41-,42-/m0/s1
• InChIKey: XPTWRYCAHLTPHR-KADUIXETSA-N
• XLogP: 9.17
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?

The IUPAC name of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole (CID 134572609) is (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole.

What is the SMILES notation for (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?

The canonical SMILES for (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole is COc1cccc2c1[P@](C(C)(C)C)C(C1N(c3ccccc3)c3cccc(OC)c3[P@]1C(C)(C)C)N2c1ccccc1.

What is the InChIKey of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?

The InChIKey is XPTWRYCAHLTPHR-KADUIXETSA-N. The full InChI is InChI=1S/C36H42N2O2P2/c1-35(2,3)41-31-27(21-15-23-29(31)39-7)37(25-17-11-9-12-18-25)33(41)34-38(26-19-13-10-14-20-26)28-22-16-24-30(40-8)32(28)42(34)36(4,5)6/h9-24,33-34H,1-8H3/t33?,34?,41-,42-/m0/s1.

What are the key properties of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?

(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole has a molecular weight of 596.69 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphol-2-yl]-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole is sourced from PubChem (CID 134572609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).