2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile

C45H25F3N4 — CID 139553755

IUPAC2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(-n2c3ccccc3c3ccccc32)c(C(F)(F)F)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25F3N4/c46-45(47,48)42-43(51-38-21-9-5-17-32(38)33-18-6-10-22-39(33)51)36(30-15-3-1-13-28(30)26-49)25-37(31-16-4-2-14-29(31)27-50)44(42)52-40-23-11-7-19-34(40)35-20-8-12-24-41(35)52/h1-25H
InChIKeyKPAAMENOLKYTCN-UHFFFAOYSA-N
MW678.72 g/mol
LogP11.98
Rot. Bonds4

About 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile

2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139553755) has the molecular formula C45H25F3N4 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139553755
Molecular FormulaC45H25F3N4
Molecular Weight678.72 g/mol
Exact Mass678.20
IUPAC Name2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(-n2c3ccccc3c3ccccc32)c(C(F)(F)F)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25F3N4/c46-45(47,48)42-43(51-38-21-9-5-17-32(38)33-18-6-10-22-39(33)51)36(30-15-3-1-13-28(30)26-49)25-37(31-16-4-2-14-29(31)27-50)44(42)52-40-23-11-7-19-34(40)35-20-8-12-24-41(35)52/h1-25H
InChIKeyKPAAMENOLKYTCN-UHFFFAOYSA-N
XLogP11.98
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile
CID 169287478
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 155446470
2-[3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 153260817
2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
CID 139553006
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
2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
CID 147763255
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869
2-[2,5-bis[3-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546497
2-carbazol-9-yl-3-(2-cyano-5-triphenylsilylphenyl)benzonitrile
CID 153318477
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 161043116
2-[3-(2-cyanophenyl)-4,6-bis(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 139553740

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile (CID 139553755) is 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(-n2c3ccccc3c3ccccc32)c(C(F)(F)F)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KPAAMENOLKYTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F3N4/c46-45(47,48)42-43(51-38-21-9-5-17-32(38)33-18-6-10-22-39(33)51)36(30-15-3-1-13-28(30)26-49)25-37(31-16-4-2-14-29(31)27-50)44(42)52-40-23-11-7-19-34(40)35-20-8-12-24-41(35)52/h1-25H.
What are the key properties of 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 678.72 g/mol, XLogP of 11.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139553755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).