10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C34H19N5 — CID 162693852

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 162693852) has the molecular formula C34H19N5 and a molecular weight of 497.56 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 162693852
• Molecular Formula: C34H19N5
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.16
• IUPAC Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4ccccc4n2c31
• InChI: InChI=1S/C34H19N5/c1-35-24-16-17-30-26(20-24)28-19-23(18-27-25-14-8-9-15-29(25)39(30)31(27)28)34-37-32(21-10-4-2-5-11-21)36-33(38-34)22-12-6-3-7-13-22/h2-20H
• InChIKey: AAAGAHIWSAAFJW-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 47.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 162693852) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is [C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4ccccc4n2c31.

What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is AAAGAHIWSAAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5/c1-35-24-16-17-30-26(20-24)28-19-23(18-27-25-14-8-9-15-29(25)39(30)31(27)28)34-37-32(21-10-4-2-5-11-21)36-33(38-34)22-12-6-3-7-13-22/h2-20H.

What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 497.56 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 162693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).