2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile

C37H20F3N3 — CID 142489631

IUPAC2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)cc(-c2c(F)cc(F)cc2F)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C37H20F3N3/c38-23-19-29(39)37(30(40)20-23)22-17-35(42-31-13-5-1-9-24(31)25-10-2-6-14-32(25)42)28(21-41)36(18-22)43-33-15-7-3-11-26(33)27-12-4-8-16-34(27)43/h1-20H
InChIKeyXMKNBSFYWBHPPK-UHFFFAOYSA-N
MW563.58 g/mol
LogP9.84
Rot. Bonds3

About 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile

2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile (PubChem CID 142489631) has the molecular formula C37H20F3N3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile
PubChem CID142489631
Molecular FormulaC37H20F3N3
Molecular Weight563.58 g/mol
Exact Mass563.16
IUPAC Name2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)cc(-c2c(F)cc(F)cc2F)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C37H20F3N3/c38-23-19-29(39)37(30(40)20-23)22-17-35(42-31-13-5-1-9-24(31)25-10-2-6-14-32(25)42)28(21-41)36(18-22)43-33-15-7-3-11-26(33)27-12-4-8-16-34(27)43/h1-20H
InChIKeyXMKNBSFYWBHPPK-UHFFFAOYSA-N
XLogP9.84
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-difluorophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 142489544
4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146982199
2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
CID 152833052
2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(3,5-difluorophenyl)benzonitrile
CID 154959862
4-(2-fluorophenyl)-2,6-bis(2-phenylcarbazol-9-yl)benzonitrile
CID 147225252
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 161454396
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
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
CID 148504830
3,6-di(carbazol-9-yl)-2-[3,6-di(carbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 129313217
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile (CID 142489631) is 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)cc(-c2c(F)cc(F)cc2F)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile?
The InChIKey is XMKNBSFYWBHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F3N3/c38-23-19-29(39)37(30(40)20-23)22-17-35(42-31-13-5-1-9-24(31)25-10-2-6-14-32(25)42)28(21-41)36(18-22)43-33-15-7-3-11-26(33)27-12-4-8-16-34(27)43/h1-20H.
What are the key properties of 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile?
2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile has a molecular weight of 563.58 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile is sourced from PubChem (CID 142489631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).