9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile

C40H20F6N4 — CID 138736023

IUPAC9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)c(-n5c6ccccc6c6ccc(C#N)cc65)c4)ccc3C(F)(F)F)c2c1
InChIInChI=1S/C40H20F6N4/c41-39(42,43)31-15-11-25(19-37(31)49-33-7-3-1-5-27(33)29-13-9-23(21-47)17-35(29)49)26-12-16-32(40(44,45)46)38(20-26)50-34-8-4-2-6-28(34)30-14-10-24(22-48)18-36(30)50/h1-20H
InChIKeyAFDUHRTYNNYGEW-UHFFFAOYSA-N
MW670.62 g/mol
LogP11.33
Rot. Bonds3

About 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile

9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile (PubChem CID 138736023) has the molecular formula C40H20F6N4 and a molecular weight of 670.62 g/mol. Its IUPAC name is 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
PubChem CID138736023
Molecular FormulaC40H20F6N4
Molecular Weight670.62 g/mol
Exact Mass670.16
IUPAC Name9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)c(-n5c6ccccc6c6ccc(C#N)cc65)c4)ccc3C(F)(F)F)c2c1
InChIInChI=1S/C40H20F6N4/c41-39(42,43)31-15-11-25(19-37(31)49-33-7-3-1-5-27(33)29-13-9-23(21-47)17-35(29)49)26-12-16-32(40(44,45)46)38(20-26)50-34-8-4-2-6-28(34)30-14-10-24(22-48)18-36(30)50/h1-20H
InChIKeyAFDUHRTYNNYGEW-UHFFFAOYSA-N
XLogP11.33
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,7-di(carbazol-9-yl)-9-[5-[3-[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole
CID 138736236
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
4-[2-[3-[4-carbazol-9-yl-3-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 164744024
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
9-[4-carbazol-9-yl-2,5-bis(trifluoromethyl)phenyl]carbazole
CID 135136219
9-[4-[4-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155081617
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]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612

Frequently Asked Questions

What is the IUPAC name of 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile (CID 138736023) is 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile is N#Cc1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)c(-n5c6ccccc6c6ccc(C#N)cc65)c4)ccc3C(F)(F)F)c2c1.
What is the InChIKey of 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
The InChIKey is AFDUHRTYNNYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F6N4/c41-39(42,43)31-15-11-25(19-37(31)49-33-7-3-1-5-27(33)29-13-9-23(21-47)17-35(29)49)26-12-16-32(40(44,45)46)38(20-26)50-34-8-4-2-6-28(34)30-14-10-24(22-48)18-36(30)50/h1-20H.
What are the key properties of 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile has a molecular weight of 670.62 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 138736023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).