2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

C66H34F6N6 — CID 142501874

About 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 142501874) has the molecular formula C66H34F6N6 and a molecular weight of 1025.03 g/mol. Its IUPAC name is 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 142501874
• Molecular Formula: C66H34F6N6
• Molecular Weight: 1025.03 g/mol
• Exact Mass: 1024.27
• IUPAC Name: 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(C(F)(F)F)cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C66H34F6N6/c67-65(68,69)48-15-9-14-43(28-48)64-62(77-58-24-20-39(50-16-5-1-10-44(50)35-73)29-54(58)55-30-40(21-25-59(55)77)51-17-6-2-11-45(51)36-74)33-49(66(70,71)72)34-63(64)78-60-26-22-41(52-18-7-3-12-46(52)37-75)31-56(60)57-32-42(23-27-61(57)78)53-19-8-4-13-47(53)38-76/h1-34H
• InChIKey: YOHSPGAMOWTMAH-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 105.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.03
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (CID 142501874) is 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(C(F)(F)F)cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is YOHSPGAMOWTMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34F6N6/c67-65(68,69)48-15-9-14-43(28-48)64-62(77-58-24-20-39(50-16-5-1-10-44(50)35-73)29-54(58)55-30-40(21-25-59(55)77)51-17-6-2-11-45(51)36-74)33-49(66(70,71)72)34-63(64)78-60-26-22-41(52-18-7-3-12-46(52)37-75)31-56(60)57-32-42(23-27-61(57)78)53-19-8-4-13-47(53)38-76/h1-34H.

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

2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1025.03 g/mol, XLogP of 17.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 142501874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).