5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile

C39H21F3N4 — CID 139538793

IUPAC5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccccc43)c(C(F)(F)F)c(-n3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C39H21F3N4/c40-39(41,42)38-36(45-32-13-5-1-9-28(32)29-10-2-6-14-33(29)45)20-27(26-18-24(22-43)17-25(19-26)23-44)21-37(38)46-34-15-7-3-11-30(34)31-12-4-8-16-35(31)46/h1-21H
InChIKeyOEDNOCHUGTZJQL-UHFFFAOYSA-N
MW602.62 g/mol
LogP10.31
Rot. Bonds3

About 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile

5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 139538793) has the molecular formula C39H21F3N4 and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID139538793
Molecular FormulaC39H21F3N4
Molecular Weight602.62 g/mol
Exact Mass602.17
IUPAC Name5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccccc43)c(C(F)(F)F)c(-n3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C39H21F3N4/c40-39(41,42)38-36(45-32-13-5-1-9-28(32)29-10-2-6-14-33(29)45)20-27(26-18-24(22-43)17-25(19-26)23-44)21-37(38)46-34-15-7-3-11-30(34)31-12-4-8-16-35(31)46/h1-21H
InChIKeyOEDNOCHUGTZJQL-UHFFFAOYSA-N
XLogP10.31
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612245
5-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612242
5-[3,5-bis(2-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612235
5-[3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612272
5-[3,5-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612269
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
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-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
9-[5-carbazol-9-yl-3-[3,5-di(carbazol-9-yl)-2,6-bis(trifluoromethyl)phenyl]-2,4-bis(trifluoromethyl)phenyl]carbazole
CID 170221633
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
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
5-[2,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129312878

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile (CID 139538793) is 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccccc43)c(C(F)(F)F)c(-n3c4ccccc4c4ccccc43)c2)c1.
What is the InChIKey of 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is OEDNOCHUGTZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F3N4/c40-39(41,42)38-36(45-32-13-5-1-9-28(32)29-10-2-6-14-33(29)45)20-27(26-18-24(22-43)17-25(19-26)23-44)21-37(38)46-34-15-7-3-11-30(34)31-12-4-8-16-35(31)46/h1-21H.
What are the key properties of 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 602.62 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139538793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).