9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole

C76H50N6 — CID 159147902

About 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole

9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole (PubChem CID 159147902) has the molecular formula C76H50N6 and a molecular weight of 1047.28 g/mol. Its IUPAC name is 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
• PubChem CID: 159147902
• Molecular Formula: C76H50N6
• Molecular Weight: 1047.28 g/mol
• Exact Mass: 1046.41
• IUPAC Name: 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
• SMILES: Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3-n3c4ccccc4c4ccccc43)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C76H50N6/c1-49-23-22-28-52(45-49)53-43-44-72-62(46-53)59-33-12-21-42-71(59)82(72)73-63(60-34-13-19-40-69(60)80-65-36-15-8-29-55(65)56-30-9-16-37-66(56)80)47-54(76-78-74(50-24-4-2-5-25-50)77-75(79-76)51-26-6-3-7-27-51)48-64(73)61-35-14-20-41-70(61)81-67-38-17-10-31-57(67)58-32-11-18-39-68(58)81/h2-48H,1H3
• InChIKey: VDJSRXPQYFOJHG-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.28
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole?

The IUPAC name of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole (CID 159147902) is 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole.

What is the SMILES notation for 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole?

The canonical SMILES for 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3-n3c4ccccc4c4ccccc43)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole?

The InChIKey is VDJSRXPQYFOJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N6/c1-49-23-22-28-52(45-49)53-43-44-72-62(46-53)59-33-12-21-42-71(59)82(72)73-63(60-34-13-19-40-69(60)80-65-36-15-8-29-55(65)56-30-9-16-37-66(56)80)47-54(76-78-74(50-24-4-2-5-25-50)77-75(79-76)51-26-6-3-7-27-51)48-64(73)61-35-14-20-41-70(61)81-67-38-17-10-31-57(67)58-32-11-18-39-68(58)81/h2-48H,1H3.

What are the key properties of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole?

9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole has a molecular weight of 1047.28 g/mol, XLogP of 19.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole is sourced from PubChem (CID 159147902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).