2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile

C66H38F3N7 — CID 138554541

About 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile

2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 138554541) has the molecular formula C66H38F3N7 and a molecular weight of 986.07 g/mol. Its IUPAC name is 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 138554541
• Molecular Formula: C66H38F3N7
• Molecular Weight: 986.07 g/mol
• Exact Mass: 985.31
• IUPAC Name: 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(C(F)(F)F)c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1
• InChI: InChI=1S/C66H38F3N7/c67-66(68,69)57-31-30-48(75-58-25-13-11-23-51(58)54-35-43(27-32-60(54)75)49-21-9-7-19-46(49)39-70)38-53(57)56-37-45(65-73-63(41-15-3-1-4-16-41)72-64(74-65)42-17-5-2-6-18-42)29-34-62(56)76-59-26-14-12-24-52(59)55-36-44(28-33-61(55)76)50-22-10-8-20-47(50)40-71/h1-38H
• InChIKey: DDJRUAQUTKZXAN-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.07
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile (CID 138554541) is 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(C(F)(F)F)c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1.

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

The InChIKey is DDJRUAQUTKZXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38F3N7/c67-66(68,69)57-31-30-48(75-58-25-13-11-23-51(58)54-35-43(27-32-60(54)75)49-21-9-7-19-46(49)39-70)38-53(57)56-37-45(65-73-63(41-15-3-1-4-16-41)72-64(74-65)42-17-5-2-6-18-42)29-34-62(56)76-59-26-14-12-24-52(59)55-36-44(28-33-61(55)76)50-22-10-8-20-47(50)40-71/h1-38H.

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

2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 986.07 g/mol, XLogP of 16.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 138554541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).