5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide

C35H23N2OP — CID 90069774

About 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide

5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide (PubChem CID 90069774) has the molecular formula C35H23N2OP and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide.

Molecular Properties

• Compound Name: 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide
• PubChem CID: 90069774
• Molecular Formula: C35H23N2OP
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.15
• IUPAC Name: 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide
• SMILES: O=P12c3ccccc3-c3cc(-c4ccccc4)ccc3N1c1ccc(-c3ccncc3)cc1-c1ccccc12
• InChI: InChI=1S/C35H23N2OP/c38-39-34-12-6-4-10-28(34)30-22-26(24-8-2-1-3-9-24)14-16-32(30)37(39)33-17-15-27(25-18-20-36-21-19-25)23-31(33)29-11-5-7-13-35(29)39/h1-23H
• InChIKey: QVCIRWLEVPZGLG-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?

The IUPAC name of 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide (CID 90069774) is 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide.

What is the SMILES notation for 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?

The canonical SMILES for 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide is O=P12c3ccccc3-c3cc(-c4ccccc4)ccc3N1c1ccc(-c3ccncc3)cc1-c1ccccc12.

What is the InChIKey of 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?

The InChIKey is QVCIRWLEVPZGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N2OP/c38-39-34-12-6-4-10-28(34)30-22-26(24-8-2-1-3-9-24)14-16-32(30)37(39)33-17-15-27(25-18-20-36-21-19-25)23-31(33)29-11-5-7-13-35(29)39/h1-23H.

What are the key properties of 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?

5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide has a molecular weight of 518.56 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-23-pyridin-4-yl-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide is sourced from PubChem (CID 90069774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).