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

C55H25F6N7 — CID 134473326

IUPAC5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cc(C#N)cc(C#N)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C55H25F6N7/c56-54(57,58)40-11-14-41(47(25-40)55(59,60)61)39-23-52(67-48-7-3-1-5-42(48)44-12-9-35(21-50(44)67)37-17-31(26-62)15-32(18-37)27-63)46(30-66)53(24-39)68-49-8-4-2-6-43(49)45-13-10-36(22-51(45)68)38-19-33(28-64)16-34(20-38)29-65/h1-25H
InChIKeyIHEMRHNWYHFWRO-UHFFFAOYSA-N
MW897.84 g/mol
LogP14.28
Rot. Bonds5

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

5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 134473326) has the molecular formula C55H25F6N7 and a molecular weight of 897.84 g/mol. Its IUPAC name is 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID134473326
Molecular FormulaC55H25F6N7
Molecular Weight897.84 g/mol
Exact Mass897.21
IUPAC Name5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cc(C#N)cc(C#N)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C55H25F6N7/c56-54(57,58)40-11-14-41(47(25-40)55(59,60)61)39-23-52(67-48-7-3-1-5-42(48)44-12-9-35(21-50(44)67)37-17-31(26-62)15-32(18-37)27-63)46(30-66)53(24-39)68-49-8-4-2-6-43(49)45-13-10-36(22-51(45)68)38-19-33(28-64)16-34(20-38)29-65/h1-25H
InChIKeyIHEMRHNWYHFWRO-UHFFFAOYSA-N
XLogP14.28
TPSA128.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.84
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
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
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887

Frequently Asked Questions

What is the IUPAC name of 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 134473326) is 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cc(C#N)cc(C#N)c7)cc65)c4C#N)c3c2)c1.
What is the InChIKey of 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is IHEMRHNWYHFWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F6N7/c56-54(57,58)40-11-14-41(47(25-40)55(59,60)61)39-23-52(67-48-7-3-1-5-42(48)44-12-9-35(21-50(44)67)37-17-31(26-62)15-32(18-37)27-63)46(30-66)53(24-39)68-49-8-4-2-6-43(49)45-13-10-36(22-51(45)68)38-19-33(28-64)16-34(20-38)29-65/h1-25H.
What are the key properties of 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-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 5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134473326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).