3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile

C62H38F3N3 — CID 146237856

IUPAC3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)c(C(F)(F)F)c2-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c1
InChIInChI=1S/C62H38F3N3/c63-62(64,65)60-55(67-56-35-45(41-15-5-1-6-16-41)24-28-51(56)52-29-25-46(36-57(52)67)42-17-7-2-8-18-42)33-32-50(49-23-13-14-40(34-49)39-66)61(60)68-58-37-47(43-19-9-3-10-20-43)26-30-53(58)54-31-27-48(38-59(54)68)44-21-11-4-12-22-44/h1-38H
InChIKeyBPXFYTLEHPJCBL-UHFFFAOYSA-N
MW882.00 g/mol
LogP17.11
Rot. Bonds7

About 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile

3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146237856) has the molecular formula C62H38F3N3 and a molecular weight of 882.00 g/mol. Its IUPAC name is 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146237856
Molecular FormulaC62H38F3N3
Molecular Weight882.00 g/mol
Exact Mass881.30
IUPAC Name3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)c(C(F)(F)F)c2-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c1
InChIInChI=1S/C62H38F3N3/c63-62(64,65)60-55(67-56-35-45(41-15-5-1-6-16-41)24-28-51(56)52-29-25-46(36-57(52)67)42-17-7-2-8-18-42)33-32-50(49-23-13-14-40(34-49)39-66)61(60)68-58-37-47(43-19-9-3-10-20-43)26-30-53(58)54-31-27-48(38-59(54)68)44-21-11-4-12-22-44/h1-38H
InChIKeyBPXFYTLEHPJCBL-UHFFFAOYSA-N
XLogP17.11
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.00
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 142465811
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
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
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
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
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
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 142543876
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
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile (CID 146237856) is 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)c(C(F)(F)F)c2-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c1.
What is the InChIKey of 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is BPXFYTLEHPJCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38F3N3/c63-62(64,65)60-55(67-56-35-45(41-15-5-1-6-16-41)24-28-51(56)52-29-25-46(36-57(52)67)42-17-7-2-8-18-42)33-32-50(49-23-13-14-40(34-49)39-66)61(60)68-58-37-47(43-19-9-3-10-20-43)26-30-53(58)54-31-27-48(38-59(54)68)44-21-11-4-12-22-44/h1-38H.
What are the key properties of 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 882.00 g/mol, XLogP of 17.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146237856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).