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

C55H25F3N8 — CID 137386723

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

5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 137386723) has the molecular formula C55H25F3N8 and a molecular weight of 854.85 g/mol. Its IUPAC name is 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 137386723
• Molecular Formula: C55H25F3N8
• Molecular Weight: 854.85 g/mol
• Exact Mass: 854.22
• IUPAC Name: 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C#N)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)cc2C#N)c1
• InChI: InChI=1S/C55H25F3N8/c56-55(57,58)43-20-36(30-63)19-41(21-43)46-25-53(65-49-7-3-1-5-44(49)47-22-37(9-11-51(47)65)39-15-32(26-59)13-33(16-39)27-60)42(31-64)24-54(46)66-50-8-4-2-6-45(50)48-23-38(10-12-52(48)66)40-17-34(28-61)14-35(18-40)29-62/h1-25H
• InChIKey: YERJICTVJQVWKA-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 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 137386723) is 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C#N)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)cc2C#N)c1.

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

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

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

5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-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 5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137386723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).