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

C53H33F3N4 — CID 147689508

IUPAC4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2-c2ccc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C53H33F3N4/c1-32-9-7-11-35(23-32)37-17-21-48-44(28-37)42-13-3-5-15-46(42)59(48)50-25-34(30-57)26-51(52(50)41-20-19-40(53(54,55)56)27-39(41)31-58)60-47-16-6-4-14-43(47)45-29-38(18-22-49(45)60)36-12-8-10-33(2)24-36/h3-29H,1-2H3
InChIKeyGQRMIADHPRBVNV-UHFFFAOYSA-N
MW782.87 g/mol
LogP14.26
Rot. Bonds5

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

4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 147689508) has the molecular formula C53H33F3N4 and a molecular weight of 782.87 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID147689508
Molecular FormulaC53H33F3N4
Molecular Weight782.87 g/mol
Exact Mass782.27
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2-c2ccc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C53H33F3N4/c1-32-9-7-11-35(23-32)37-17-21-48-44(28-37)42-13-3-5-15-46(42)59(48)50-25-34(30-57)26-51(52(50)41-20-19-40(53(54,55)56)27-39(41)31-58)60-47-16-6-4-14-43(47)45-29-38(18-22-49(45)60)36-12-8-10-33(2)24-36/h3-29H,1-2H3
InChIKeyGQRMIADHPRBVNV-UHFFFAOYSA-N
XLogP14.26
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 154040624
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303084
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
CID 153302974
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138498906
3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525972
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 147357350
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile (CID 147689508) is 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2-c2ccc(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is GQRMIADHPRBVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4/c1-32-9-7-11-35(23-32)37-17-21-48-44(28-37)42-13-3-5-15-46(42)59(48)50-25-34(30-57)26-51(52(50)41-20-19-40(53(54,55)56)27-39(41)31-58)60-47-16-6-4-14-43(47)45-29-38(18-22-49(45)60)36-12-8-10-33(2)24-36/h3-29H,1-2H3.
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 782.87 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 147689508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).