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

C62H41F3N6 — CID 159473587

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

2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile (PubChem CID 159473587) has the molecular formula C62H41F3N6 and a molecular weight of 927.05 g/mol. Its IUPAC name is 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
• PubChem CID: 159473587
• Molecular Formula: C62H41F3N6
• Molecular Weight: 927.05 g/mol
• Exact Mass: 926.33
• IUPAC Name: 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccccc2C#N)ccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(C)cc2c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C62H41F3N6/c1-37-19-26-54-48(30-37)49-31-38(2)20-27-55(49)71(54)58-34-42(46-17-11-10-16-44(46)36-66)21-24-47(58)51-33-43(61-68-59(40-12-6-4-7-13-40)67-60(69-61)41-14-8-5-9-15-41)22-28-56(51)70-53-25-18-39(3)32-50(53)52-35-45(62(63,64)65)23-29-57(52)70/h4-35H,1-3H3
• InChIKey: XJXOJGXXVIKLOX-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.05
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile (CID 159473587) is 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccccc2C#N)ccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(C)cc2c2cc(C(F)(F)F)ccc21.

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

The InChIKey is XJXOJGXXVIKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41F3N6/c1-37-19-26-54-48(30-37)49-31-38(2)20-27-55(49)71(54)58-34-42(46-17-11-10-16-44(46)36-66)21-24-47(58)51-33-43(61-68-59(40-12-6-4-7-13-40)67-60(69-61)41-14-8-5-9-15-41)22-28-56(51)70-53-25-18-39(3)32-50(53)52-35-45(62(63,64)65)23-29-57(52)70/h4-35H,1-3H3.

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

2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile has a molecular weight of 927.05 g/mol, XLogP of 16.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,6-dimethylcarbazol-9-yl)-4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 159473587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).