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

C36H22N2 — CID 121475261

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

21-(4-quinolin-3-ylphenyl)-22-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 121475261) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 21-(4-quinolin-3-ylphenyl)-22-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: 21-(4-quinolin-3-ylphenyl)-22-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: 121475261
• Molecular Formula: C36H22N2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.18
• IUPAC Name: 21-(4-quinolin-3-ylphenyl)-22-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: c1ccc2ncc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc2c1
• InChI: InChI=1S/C36H22N2/c1-8-16-33-25(9-1)21-26(22-37-33)23-17-19-24(20-18-23)35-32-15-7-5-13-30(32)34-29-12-4-2-10-27(29)28-11-3-6-14-31(28)36(34)38-35/h1-22H
• InChIKey: ZXYKSFRCHIWHFB-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	9.58
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 21-(4-quinolin-3-ylphenyl)-22-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 21-(4-quinolin-3-ylphenyl)-22-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 121475261) is 21-(4-quinolin-3-ylphenyl)-22-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 21-(4-quinolin-3-ylphenyl)-22-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 21-(4-quinolin-3-ylphenyl)-22-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 c1ccc2ncc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc2c1.

What is the InChIKey of 21-(4-quinolin-3-ylphenyl)-22-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 ZXYKSFRCHIWHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2/c1-8-16-33-25(9-1)21-26(22-37-33)23-17-19-24(20-18-23)35-32-15-7-5-13-30(32)34-29-12-4-2-10-27(29)28-11-3-6-14-31(28)36(34)38-35/h1-22H.

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

21-(4-quinolin-3-ylphenyl)-22-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 482.59 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-quinolin-3-ylphenyl)-22-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 121475261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).