9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene

C45H30N6 — CID 139396950

About 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene

9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 139396950) has the molecular formula C45H30N6 and a molecular weight of 654.78 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

• Compound Name: 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
• PubChem CID: 139396950
• Molecular Formula: C45H30N6
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.25
• IUPAC Name: 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
• SMILES: C1=CC(c2nc3cccc4c5ccc(-c6cc(-c7cccnc7)cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5c2n34)=CCC1
• InChI: InChI=1S/C45H30N6/c1-4-12-29(13-5-1)41-42-38-27-32(21-22-37(38)39-19-10-20-40(47-41)51(39)42)34-24-35(33-18-11-23-46-28-33)26-36(25-34)45-49-43(30-14-6-2-7-15-30)48-44(50-45)31-16-8-3-9-17-31/h2-4,6-28H,1,5H2
• InChIKey: WGHQRSYMBYIBJY-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 68.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene (CID 139396950) is 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene.

What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene is C1=CC(c2nc3cccc4c5ccc(-c6cc(-c7cccnc7)cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5c2n34)=CCC1.

What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

The InChIKey is WGHQRSYMBYIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6/c1-4-12-29(13-5-1)41-42-38-27-32(21-22-37(38)39-19-10-20-40(47-41)51(39)42)34-24-35(33-18-11-23-46-28-33)26-36(25-34)45-49-43(30-14-6-2-7-15-30)48-44(50-45)31-16-8-3-9-17-31/h2-4,6-28H,1,5H2.

What are the key properties of 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 654.78 g/mol, XLogP of 10.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 139396950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).