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

C42H18F15N3 — CID 146237861

IUPAC3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(C(F)(F)F)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2)c1
InChIInChI=1S/C42H18F15N3/c43-38(44,45)23-4-8-31-27(15-23)28-16-24(39(46,47)48)5-9-32(28)59(31)35-13-22(21-3-1-2-20(12-21)19-58)14-36(37(35)42(55,56)57)60-33-10-6-25(40(49,50)51)17-29(33)30-18-26(41(52,53)54)7-11-34(30)60/h1-18H
InChIKeyYFYXGXPMTKTBSZ-UHFFFAOYSA-N
MW849.60 g/mol
LogP14.51
Rot. Bonds3

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

3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146237861) has the molecular formula C42H18F15N3 and a molecular weight of 849.60 g/mol. Its IUPAC name is 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146237861
Molecular FormulaC42H18F15N3
Molecular Weight849.60 g/mol
Exact Mass849.13
IUPAC Name3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(C(F)(F)F)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2)c1
InChIInChI=1S/C42H18F15N3/c43-38(44,45)23-4-8-31-27(15-23)28-16-24(39(46,47)48)5-9-32(28)59(31)35-13-22(21-3-1-2-20(12-21)19-58)14-36(37(35)42(55,56)57)60-33-10-6-25(40(49,50)51)17-29(33)30-18-26(41(52,53)54)7-11-34(30)60/h1-18H
InChIKeyYFYXGXPMTKTBSZ-UHFFFAOYSA-N
XLogP14.51
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.60
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(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

3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377995
3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 146238055
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238097
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238063
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
CID 146238098
3-[3,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377671
5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612245
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
3-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(2-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(3-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 160603792

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 146237861) is 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(C(F)(F)F)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c2)c1.
What is the InChIKey of 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is YFYXGXPMTKTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F15N3/c43-38(44,45)23-4-8-31-27(15-23)28-16-24(39(46,47)48)5-9-32(28)59(31)35-13-22(21-3-1-2-20(12-21)19-58)14-36(37(35)42(55,56)57)60-33-10-6-25(40(49,50)51)17-29(33)30-18-26(41(52,53)54)7-11-34(30)60/h1-18H.
What are the key properties of 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 849.60 g/mol, XLogP of 14.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146237861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).