[4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C65H50N2OP2 — CID 161177143

About [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

[4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 161177143) has the molecular formula C65H50N2OP2 and a molecular weight of 937.08 g/mol. Its IUPAC name is [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• PubChem CID: 161177143
• Molecular Formula: C65H50N2OP2
• Molecular Weight: 937.08 g/mol
• Exact Mass: 936.34
• IUPAC Name: [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• SMILES: C=P(C)(C)c1ccc(-c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)cc1.CP(C)(=O)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1
• InChI: InChI=1S/C36H28NP.C29H22NOP/c1-38(2,3)29-19-15-24(16-20-29)27-11-8-12-28(23-27)34-32-21-17-25-9-4-6-13-30(25)35(32)37-36-31-14-7-5-10-26(31)18-22-33(34)36;1-32(2,31)22-11-7-10-21(18-22)27-25-16-14-19-8-3-5-12-23(19)28(25)30-29-24-13-6-4-9-20(24)15-17-26(27)29/h4-23H,1H2,2-3H3;3-18H,1-2H3
• InChIKey: URYRRIOGOSANBV-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 42.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.08
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The IUPAC name of [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 161177143) is [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

What is the SMILES notation for [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The canonical SMILES for [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is C=P(C)(C)c1ccc(-c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)cc1.CP(C)(=O)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.

What is the InChIKey of [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The InChIKey is URYRRIOGOSANBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28NP.C29H22NOP/c1-38(2,3)29-19-15-24(16-20-29)27-11-8-12-28(23-27)34-32-21-17-25-9-4-6-13-30(25)35(32)37-36-31-14-7-5-10-26(31)18-22-33(34)36;1-32(2,31)22-11-7-10-21(18-22)27-25-16-14-19-8-3-5-12-23(19)28(25)30-29-24-13-6-4-9-20(24)15-17-26(27)29/h4-23H,1H2,2-3H3;3-18H,1-2H3.

What are the key properties of [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

[4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 937.08 g/mol, XLogP of 16.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 161177143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).