22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C38H24N2 — CID 121474705

About 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121474705) has the molecular formula C38H24N2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121474705
• Molecular Formula: C38H24N2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.19
• IUPAC Name: 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)c3)cc2)nc1
• InChI: InChI=1S/C38H24N2/c1-3-14-31-29(12-1)30-13-2-4-15-32(30)37-36(31)33-16-5-6-18-35(33)40-38(37)28-11-9-10-27(24-28)25-19-21-26(22-20-25)34-17-7-8-23-39-34/h1-24H
• InChIKey: FEIXPVUCEBYJSV-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121474705) is 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc(-c2ccc(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)c3)cc2)nc1.

What is the InChIKey of 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is FEIXPVUCEBYJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2/c1-3-14-31-29(12-1)30-13-2-4-15-32(30)37-36(31)33-16-5-6-18-35(33)40-38(37)28-11-9-10-27(24-28)25-19-21-26(22-20-25)34-17-7-8-23-39-34/h1-24H.

What are the key properties of 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 508.62 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121474705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).