10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C41H25N5 — CID 137472837

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 137472837) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• PubChem CID: 137472837
• Molecular Formula: C41H25N5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.21
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5cc6ccc7ccccc7c6nc5c5ncccc45)c3)n2)cc1
• InChI: InChI=1S/C41H25N5/c1-3-12-27(13-4-1)39-44-40(28-14-5-2-6-15-28)46-41(45-39)31-17-9-16-29(23-31)35-25-32-24-30-21-20-26-11-7-8-18-33(26)36(30)43-37(32)38-34(35)19-10-22-42-38/h1-25H
• InChIKey: APZLVKJVYDESFW-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 137472837) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5cc6ccc7ccccc7c6nc5c5ncccc45)c3)n2)cc1.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The InChIKey is APZLVKJVYDESFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-3-12-27(13-4-1)39-44-40(28-14-5-2-6-15-28)46-41(45-39)31-17-9-16-29(23-31)35-25-32-24-30-21-20-26-11-7-8-18-33(26)36(30)43-37(32)38-34(35)19-10-22-42-38/h1-25H.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 587.69 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 137472837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).