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

C55H25F3N8 — CID 137386904

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

4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 137386904) has the molecular formula C55H25F3N8 and a molecular weight of 854.85 g/mol. Its IUPAC name is 4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 137386904
• Molecular Formula: C55H25F3N8
• Molecular Weight: 854.85 g/mol
• Exact Mass: 854.22
• IUPAC Name: 4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C55H25F3N8/c56-55(57,58)41-20-34(28-61)19-37(21-41)46-25-53(65-49-7-3-1-5-44(49)47-22-35(11-15-51(47)65)42-13-9-32(26-59)17-38(42)29-62)40(31-64)24-54(46)66-50-8-4-2-6-45(50)48-23-36(12-16-52(48)66)43-14-10-33(27-60)18-39(43)30-63/h1-25H
• InChIKey: PLSVODRTKUTPBL-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-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 137386904) is 4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)cc(C(F)(F)F)c1.

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

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

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

4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-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-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).