11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C35H21N5 — CID 89349246

About 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 89349246) has the molecular formula C35H21N5 and a molecular weight of 511.59 g/mol. Its IUPAC name is 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
• PubChem CID: 89349246
• Molecular Formula: C35H21N5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.18
• IUPAC Name: 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
• SMILES: c1ccc(-c2cnc3c4ccccc4c4cc(-c5ncnc(-c6ccncc6)n5)c5ccccc5c4c3c2)cc1
• InChI: InChI=1S/C35H21N5/c1-2-8-22(9-3-1)24-18-31-32-27-12-6-4-10-25(27)30(35-39-21-38-34(40-35)23-14-16-36-17-15-23)19-29(32)26-11-5-7-13-28(26)33(31)37-20-24/h1-21H
• InChIKey: IBDBWVKPURITHA-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The IUPAC name of 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 89349246) is 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

What is the SMILES notation for 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The canonical SMILES for 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is c1ccc(-c2cnc3c4ccccc4c4cc(-c5ncnc(-c6ccncc6)n5)c5ccccc5c4c3c2)cc1.

What is the InChIKey of 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The InChIKey is IBDBWVKPURITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5/c1-2-8-22(9-3-1)24-18-31-32-27-12-6-4-10-25(27)30(35-39-21-38-34(40-35)23-14-16-36-17-15-23)19-29(32)26-11-5-7-13-28(26)33(31)37-20-24/h1-21H.

What are the key properties of 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 511.59 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 89349246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).