16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C36H24NO2P — CID 126655984

About 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 126655984) has the molecular formula C36H24NO2P and a molecular weight of 533.57 g/mol. Its IUPAC name is 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 126655984
• Molecular Formula: C36H24NO2P
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.15
• IUPAC Name: 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)Oc2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C36H24NO2P/c38-40(27-10-3-1-4-11-27,28-12-5-2-6-13-28)29-21-18-25(19-22-29)26-20-23-33-35(24-26)39-34-17-9-15-31-30-14-7-8-16-32(30)37(33)36(31)34/h1-24H
• InChIKey: OUDLZFHNXAEFRQ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 126655984) is 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)Oc2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is OUDLZFHNXAEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24NO2P/c38-40(27-10-3-1-4-11-27,28-12-5-2-6-13-28)29-21-18-25(19-22-29)26-20-23-33-35(24-26)39-34-17-9-15-31-30-14-7-8-16-32(30)37(33)36(31)34/h1-24H.

What are the key properties of 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 533.57 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-diphenylphosphorylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 126655984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).