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

C53H27F6N5 — CID 134473623

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)36-19-20-41(44(27-36)53(57,58)59)51-49(63-45-15-7-5-13-39(45)42-25-32(17-21-47(42)63)37-11-3-1-9-34(37)29-61)23-31(28-60)24-50(51)64-46-16-8-6-14-40(46)43-26-33(18-22-48(43)64)38-12-4-2-10-35(38)30-62/h1-27H
InChIKeyCVUSKQQYOOHPOY-UHFFFAOYSA-N
MW847.82 g/mol
LogP14.53
Rot. Bonds5

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

4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 134473623) has the molecular formula C53H27F6N5 and a molecular weight of 847.82 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID134473623
Molecular FormulaC53H27F6N5
Molecular Weight847.82 g/mol
Exact Mass847.22
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)36-19-20-41(44(27-36)53(57,58)59)51-49(63-45-15-7-5-13-39(45)42-25-32(17-21-47(42)63)37-11-3-1-9-34(37)29-61)23-31(28-60)24-50(51)64-46-16-8-6-14-40(46)43-26-33(18-22-48(43)64)38-12-4-2-10-35(38)30-62/h1-27H
InChIKeyCVUSKQQYOOHPOY-UHFFFAOYSA-N
XLogP14.53
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.82
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 154040624
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138567288
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499505
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile (CID 134473623) is 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is CVUSKQQYOOHPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F6N5/c54-52(55,56)36-19-20-41(44(27-36)53(57,58)59)51-49(63-45-15-7-5-13-39(45)42-25-32(17-21-47(42)63)37-11-3-1-9-34(37)29-61)23-31(28-60)24-50(51)64-46-16-8-6-14-40(46)43-26-33(18-22-48(43)64)38-12-4-2-10-35(38)30-62/h1-27H.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 847.82 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134473623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).