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

C40H20F3N5 — CID 142465811

IUPAC9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc(C#N)cc43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc(C#N)cc32)c1
InChIInChI=1S/C40H20F3N5/c41-40(42,43)38-35(47-33-10-3-1-8-29(33)31-14-12-25(22-45)19-36(31)47)17-16-28(27-7-5-6-24(18-27)21-44)39(38)48-34-11-4-2-9-30(34)32-15-13-26(23-46)20-37(32)48/h1-20H
InChIKeyFFMGVSXIIVDMQA-UHFFFAOYSA-N
MW627.63 g/mol
LogP10.18
Rot. Bonds3

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

9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile (PubChem CID 142465811) has the molecular formula C40H20F3N5 and a molecular weight of 627.63 g/mol. Its IUPAC name is 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
PubChem CID142465811
Molecular FormulaC40H20F3N5
Molecular Weight627.63 g/mol
Exact Mass627.17
IUPAC Name9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc(C#N)cc43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc(C#N)cc32)c1
InChIInChI=1S/C40H20F3N5/c41-40(42,43)38-35(47-33-10-3-1-8-29(33)31-14-12-25(22-45)19-36(31)47)17-16-28(27-7-5-6-24(18-27)21-44)39(38)48-34-11-4-2-9-30(34)32-15-13-26(23-46)20-37(32)48/h1-20H
InChIKeyFFMGVSXIIVDMQA-UHFFFAOYSA-N
XLogP10.18
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 146237856
5-[9-[4-(3-cyanophenyl)-3-[3-(3,5-dicyanophenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 142465726
3-[2,4-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 155377839
4-[9-[4-(3-cyanophenyl)-3-[3-(2,4-dicyanophenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile;ethane;prop-1-ene
CID 142465969
3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 142465870
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
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
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
3-(3-cyanophenyl)-2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 148620715
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile (CID 142465811) is 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc(C#N)cc43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc(C#N)cc32)c1.
What is the InChIKey of 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
The InChIKey is FFMGVSXIIVDMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F3N5/c41-40(42,43)38-35(47-33-10-3-1-8-29(33)31-14-12-25(22-45)19-36(31)47)17-16-28(27-7-5-6-24(18-27)21-44)39(38)48-34-11-4-2-9-30(34)32-15-13-26(23-46)20-37(32)48/h1-20H.
What are the key properties of 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile?
9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile has a molecular weight of 627.63 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 142465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).