4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C55H25F3N8 — CID 137381753

About 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 137381753) has the molecular formula C55H25F3N8 and a molecular weight of 854.85 g/mol. Its IUPAC name is 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 137381753
• Molecular Formula: C55H25F3N8
• Molecular Weight: 854.85 g/mol
• Exact Mass: 854.22
• IUPAC Name: 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C#N)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7C#N)cc65)c4C#N)c3c2)c(C#N)c1
• InChI: InChI=1S/C55H25F3N8/c56-55(57,58)47-9-5-6-36(28-61)54(47)37-24-52(65-48-10-3-1-7-42(48)44-18-14-34(22-50(44)65)40-16-12-32(26-59)20-38(40)29-62)46(31-64)53(25-37)66-49-11-4-2-8-43(49)45-19-15-35(23-51(45)66)41-17-13-33(27-60)21-39(41)30-63/h1-25H
• InChIKey: BHWNZUBULBIHCF-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 152.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.85
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 137381753) is 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C#N)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7C#N)cc65)c4C#N)c3c2)c(C#N)c1.

What is the InChIKey of 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is BHWNZUBULBIHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F3N8/c56-55(57,58)47-9-5-6-36(28-61)54(47)37-24-52(65-48-10-3-1-7-42(48)44-18-14-34(22-50(44)65)40-16-12-32(26-59)20-38(40)29-62)46(31-64)53(25-37)66-49-11-4-2-8-43(49)45-19-15-35(23-51(45)66)41-17-13-33(27-60)21-39(41)30-63/h1-25H.

What are the key properties of 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 854.85 g/mol, XLogP of 13.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137381753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).