[8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane

C40H34N2O2P2 — CID 138623605

About [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane

[8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane (PubChem CID 138623605) has the molecular formula C40H34N2O2P2 and a molecular weight of 636.67 g/mol. Its IUPAC name is [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane.

Molecular Properties

• Compound Name: [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane
• PubChem CID: 138623605
• Molecular Formula: C40H34N2O2P2
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.21
• IUPAC Name: [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane
• SMILES: c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCCN4)OCCN3)cc1
• InChI: InChI=1S/C40H34N2O2P2/c1-5-13-29(14-6-1)45(30-15-7-2-8-16-30)35-23-21-33-39(43-27-25-41-33)37(35)38-36(24-22-34-40(38)44-28-26-42-34)46(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,41-42H,25-28H2
• InChIKey: POKDUZUQFFGTTD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 42.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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 [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane?

The IUPAC name of [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane (CID 138623605) is [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane.

What is the SMILES notation for [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane?

The canonical SMILES for [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCCN4)OCCN3)cc1.

What is the InChIKey of [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane?

The InChIKey is POKDUZUQFFGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O2P2/c1-5-13-29(14-6-1)45(30-15-7-2-8-16-30)35-23-21-33-39(43-27-25-41-33)37(35)38-36(24-22-34-40(38)44-28-26-42-34)46(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,41-42H,25-28H2.

What are the key properties of [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane?

[8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane has a molecular weight of 636.67 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(7-diphenylphosphanyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-diphenylphosphane is sourced from PubChem (CID 138623605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).