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

C41H19F9N4 — CID 142508548

IUPAC3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c(C#N)c2-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)24-9-11-30-28-5-1-3-7-33(28)53(36(30)18-24)35-14-13-27(23-15-22(20-51)16-26(17-23)41(48,49)50)38(32(35)21-52)54-34-8-4-2-6-29(34)31-12-10-25(19-37(31)54)40(45,46)47/h1-19H
InChIKeyWKBCZYFHXGKBSS-UHFFFAOYSA-N
MW738.61 g/mol
LogP12.35
Rot. Bonds3

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

3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 142508548) has the molecular formula C41H19F9N4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID142508548
Molecular FormulaC41H19F9N4
Molecular Weight738.61 g/mol
Exact Mass738.15
IUPAC Name3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c(C#N)c2-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)24-9-11-30-28-5-1-3-7-33(28)53(36(30)18-24)35-14-13-27(23-15-22(20-51)16-26(17-23)41(48,49)50)38(32(35)21-52)54-34-8-4-2-6-29(34)31-12-10-25(19-37(31)54)40(45,46)47/h1-19H
InChIKeyWKBCZYFHXGKBSS-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

2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685
2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427397
2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427639
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 142508625
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
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
2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162611014
2,6-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377775
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 142508548) is 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c(C#N)c2-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is WKBCZYFHXGKBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F9N4/c42-39(43,44)24-9-11-30-28-5-1-3-7-33(28)53(36(30)18-24)35-14-13-27(23-15-22(20-51)16-26(17-23)41(48,49)50)38(32(35)21-52)54-34-8-4-2-6-29(34)31-12-10-25(19-37(31)54)40(45,46)47/h1-19H.
What are the key properties of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-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 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142508548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).