[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane

C39H26NP — CID 123786527

About [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane

[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane (PubChem CID 123786527) has the molecular formula C39H26NP and a molecular weight of 539.62 g/mol. Its IUPAC name is [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane.

Molecular Properties

• Compound Name: [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane
• PubChem CID: 123786527
• Molecular Formula: C39H26NP
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.18
• IUPAC Name: [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane
• SMILES: c1ccc(P(c2ccccc2)c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)cc1
• InChI: InChI=1S/C39H26NP/c1-3-15-30(16-4-1)41(31-17-5-2-6-18-31)32-19-11-14-29(26-32)37-35-24-22-27-12-7-9-20-33(27)38(35)40-39-34-21-10-8-13-28(34)23-25-36(37)39/h1-26H
• InChIKey: AUIQTNTUYSKCEX-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane?

The IUPAC name of [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane (CID 123786527) is [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane.

What is the SMILES notation for [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane?

The canonical SMILES for [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)cc1.

What is the InChIKey of [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane?

The InChIKey is AUIQTNTUYSKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26NP/c1-3-15-30(16-4-1)41(31-17-5-2-6-18-31)32-19-11-14-29(26-32)37-35-24-22-27-12-7-9-20-33(27)38(35)40-39-34-21-10-8-13-28(34)23-25-36(37)39/h1-26H.

What are the key properties of [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane?

[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane has a molecular weight of 539.62 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane is sourced from PubChem (CID 123786527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).