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

C54H26F3N7 — CID 146238202

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

5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 146238202) has the molecular formula C54H26F3N7 and a molecular weight of 829.84 g/mol. Its IUPAC name is 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 146238202
• Molecular Formula: C54H26F3N7
• Molecular Weight: 829.84 g/mol
• Exact Mass: 829.22
• IUPAC Name: 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cccc(C#N)c3)c(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C54H26F3N7/c55-54(56,57)47-26-53(64-49-11-4-2-9-43(49)46-24-38(13-15-51(46)64)41-21-35(30-61)17-36(22-41)31-62)52(25-44(47)39-7-5-6-32(18-39)27-58)63-48-10-3-1-8-42(48)45-23-37(12-14-50(45)63)40-19-33(28-59)16-34(20-40)29-60/h1-26H
• InChIKey: PXCBCKAPEGBELW-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 128.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.84
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 146238202) is 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cccc(C#N)c3)c(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1.

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

The InChIKey is PXCBCKAPEGBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F3N7/c55-54(56,57)47-26-53(64-49-11-4-2-9-43(49)46-24-38(13-15-51(46)64)41-21-35(30-61)17-36(22-41)31-62)52(25-44(47)39-7-5-6-32(18-39)27-58)63-48-10-3-1-8-42(48)45-23-37(12-14-50(45)63)40-19-33(28-59)16-34(20-40)29-60/h1-26H.

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

5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 829.84 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146238202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).