2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile

C44H25F3N4 — CID 169287478

IUPAC2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(C(F)(F)F)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H25F3N4/c45-44(46,47)41-40(49-34-19-7-1-13-28(34)29-14-2-8-20-35(29)49)25-27(26-48)42(50-36-21-9-3-15-30(36)31-16-4-10-22-37(31)50)43(41)51-38-23-11-5-17-32(38)33-18-6-12-24-39(33)51/h1-25H
InChIKeyAVGNHHFIBKQKEZ-UHFFFAOYSA-N
MW666.71 g/mol
LogP11.87
Rot. Bonds3

About 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile

2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 169287478) has the molecular formula C44H25F3N4 and a molecular weight of 666.71 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID169287478
Molecular FormulaC44H25F3N4
Molecular Weight666.71 g/mol
Exact Mass666.20
IUPAC Name2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(C(F)(F)F)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H25F3N4/c45-44(46,47)41-40(49-34-19-7-1-13-28(34)29-14-2-8-20-35(29)49)25-27(26-48)42(50-36-21-9-3-15-30(36)31-16-4-10-22-37(31)50)43(41)51-38-23-11-5-17-32(38)33-18-6-12-24-39(33)51/h1-25H
InChIKeyAVGNHHFIBKQKEZ-UHFFFAOYSA-N
XLogP11.87
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 139553755
5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 139538793
5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612245
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
5-[3,5-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612269
5-[3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612272
9-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)phenyl]carbazole
CID 134321059
9-[3-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbazole
CID 139419692
5-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612242
9-[4-carbazol-9-yl-2,5-bis(trifluoromethyl)phenyl]carbazole
CID 135136219
9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 142465811

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile (CID 169287478) is 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)c(C(F)(F)F)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is AVGNHHFIBKQKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25F3N4/c45-44(46,47)41-40(49-34-19-7-1-13-28(34)29-14-2-8-20-35(29)49)25-27(26-48)42(50-36-21-9-3-15-30(36)31-16-4-10-22-37(31)50)43(41)51-38-23-11-5-17-32(38)33-18-6-12-24-39(33)51/h1-25H.
What are the key properties of 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile?
2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 666.71 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tri(carbazol-9-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169287478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).