9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile

C54H30F3N7 — CID 147568777

About 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile

9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 147568777) has the molecular formula C54H30F3N7 and a molecular weight of 833.88 g/mol. Its IUPAC name is 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 147568777
• Molecular Formula: C54H30F3N7
• Molecular Weight: 833.88 g/mol
• Exact Mass: 833.25
• IUPAC Name: 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1c(-n2c3ccccc3c3cc(C#N)ccc32)cccc1C(F)(F)F
• InChI: InChI=1S/C54H30F3N7/c55-54(56,57)43-18-11-21-49(64-45-20-10-8-17-39(45)41-29-34(32-59)23-26-47(41)64)50(43)42-30-37(53-61-51(35-12-3-1-4-13-35)60-52(62-53)36-14-5-2-6-15-36)24-27-48(42)63-44-19-9-7-16-38(44)40-28-33(31-58)22-25-46(40)63/h1-30H
• InChIKey: FUCGXRWMHSTVCK-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.88
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile (CID 147568777) is 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1c(-n2c3ccccc3c3cc(C#N)ccc32)cccc1C(F)(F)F.

What is the InChIKey of 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The InChIKey is FUCGXRWMHSTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N7/c55-54(56,57)43-18-11-21-49(64-45-20-10-8-17-39(45)41-29-34(32-59)23-26-47(41)64)50(43)42-30-37(53-61-51(35-12-3-1-4-13-35)60-52(62-53)36-14-5-2-6-15-36)24-27-48(42)63-44-19-9-7-16-38(44)40-28-33(31-58)22-25-46(40)63/h1-30H.

What are the key properties of 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 833.88 g/mol, XLogP of 13.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 147568777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).