2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

C71H53F3N4 — CID 153302809

IUPAC2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)c(-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)cc2C#N)c1
InChIInChI=1S/C71H53F3N4/c1-40-19-41(2)24-53(23-40)49-10-15-65-59(32-49)60-33-50(54-25-42(3)20-43(4)26-54)11-16-66(60)77(65)69-37-63(58-14-9-48(38-75)31-64(58)71(72,73)74)70(36-57(69)39-76)78-67-17-12-51(55-27-44(5)21-45(6)28-55)34-61(67)62-35-52(13-18-68(62)78)56-29-46(7)22-47(8)30-56/h9-37H,1-8H3
InChIKeyBTZCMQRMXGGRIM-UHFFFAOYSA-N
MW1019.23 g/mol
LogP19.45
Rot. Bonds7

About 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153302809) has the molecular formula C71H53F3N4 and a molecular weight of 1019.23 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153302809
Molecular FormulaC71H53F3N4
Molecular Weight1019.23 g/mol
Exact Mass1018.42
IUPAC Name2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)c(-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)cc2C#N)c1
InChIInChI=1S/C71H53F3N4/c1-40-19-41(2)24-53(23-40)49-10-15-65-59(32-49)60-33-50(54-25-42(3)20-43(4)26-54)11-16-66(60)77(65)69-37-63(58-14-9-48(38-75)31-64(58)71(72,73)74)70(36-57(69)39-76)78-67-17-12-51(55-27-44(5)21-45(6)28-55)34-61(67)62-35-52(13-18-68(62)78)56-29-46(7)22-47(8)30-56/h9-37H,1-8H3
InChIKeyBTZCMQRMXGGRIM-UHFFFAOYSA-N
XLogP19.45
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.23
LogP ≤ 519.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402110
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386399
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153303040
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159719809
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 155377735
2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427396
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (CID 153302809) is 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)c(-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)cc2C#N)c1.
What is the InChIKey of 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is BTZCMQRMXGGRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H53F3N4/c1-40-19-41(2)24-53(23-40)49-10-15-65-59(32-49)60-33-50(54-25-42(3)20-43(4)26-54)11-16-66(60)77(65)69-37-63(58-14-9-48(38-75)31-64(58)71(72,73)74)70(36-57(69)39-76)78-67-17-12-51(55-27-44(5)21-45(6)28-55)34-61(67)62-35-52(13-18-68(62)78)56-29-46(7)22-47(8)30-56/h9-37H,1-8H3.
What are the key properties of 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1019.23 g/mol, XLogP of 19.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153302809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).