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

C55H25F6N7 — CID 134473325

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

4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 134473325) has the molecular formula C55H25F6N7 and a molecular weight of 897.84 g/mol. Its IUPAC name is 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 134473325
• Molecular Formula: C55H25F6N7
• Molecular Weight: 897.84 g/mol
• Exact Mass: 897.21
• IUPAC Name: 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7C#N)cc65)c4C#N)c3c2)c(C#N)c1
• InChI: InChI=1S/C55H25F6N7/c56-54(57,58)38-13-18-41(47(25-38)55(59,60)61)35-23-52(67-48-7-3-1-5-42(48)44-16-11-33(21-50(44)67)39-14-9-31(26-62)19-36(39)28-64)46(30-66)53(24-35)68-49-8-4-2-6-43(49)45-17-12-34(22-51(45)68)40-15-10-32(27-63)20-37(40)29-65/h1-25H
• InChIKey: MFXHOLGOVVSITD-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 128.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.84
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 134473325) is 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(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-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is MFXHOLGOVVSITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F6N7/c56-54(57,58)38-13-18-41(47(25-38)55(59,60)61)35-23-52(67-48-7-3-1-5-42(48)44-16-11-33(21-50(44)67)39-14-9-31(26-62)19-36(39)28-64)46(30-66)53(24-35)68-49-8-4-2-6-43(49)45-17-12-34(22-51(45)68)40-15-10-32(27-63)20-37(40)29-65/h1-25H.

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

4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 897.84 g/mol, XLogP of 14.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134473325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).