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

C41H19F9N4 — CID 155217992

IUPAC4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)25-9-11-30-28-5-1-3-7-32(28)53(34(30)18-25)36-15-23(21-52)16-37(38(36)24-13-22(20-51)14-27(17-24)41(48,49)50)54-33-8-4-2-6-29(33)31-12-10-26(19-35(31)54)40(45,46)47/h1-19H
InChIKeyLCIBPRZCPSGKHJ-UHFFFAOYSA-N
MW738.61 g/mol
LogP12.35
Rot. Bonds3

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

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 155217992) has the molecular formula C41H19F9N4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID155217992
Molecular FormulaC41H19F9N4
Molecular Weight738.61 g/mol
Exact Mass738.15
IUPAC Name4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)25-9-11-30-28-5-1-3-7-32(28)53(34(30)18-25)36-15-23(21-52)16-37(38(36)24-13-22(20-51)14-27(17-24)41(48,49)50)54-33-8-4-2-6-29(33)31-12-10-26(19-35(31)54)40(45,46)47/h1-19H
InChIKeyLCIBPRZCPSGKHJ-UHFFFAOYSA-N
XLogP12.35
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.61
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142508608
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134300604
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 155217992) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is LCIBPRZCPSGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F9N4/c42-39(43,44)25-9-11-30-28-5-1-3-7-32(28)53(34(30)18-25)36-15-23(21-52)16-37(38(36)24-13-22(20-51)14-27(17-24)41(48,49)50)54-33-8-4-2-6-29(33)31-12-10-26(19-35(31)54)40(45,46)47/h1-19H.
What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 738.61 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155217992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).