3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile

C55H32F6N4 — CID 155446592

IUPAC3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C(F)(F)F)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C55H32F6N4/c56-54(57,58)42-20-10-18-39(27-42)45-30-41(49-32-48(35-13-3-1-4-14-35)63-53(64-49)36-15-5-2-6-16-36)31-46(40-19-11-21-43(28-40)55(59,60)61)52(45)65-50-23-8-7-22-44(50)47-29-38(24-25-51(47)65)37-17-9-12-34(26-37)33-62/h1-32H
InChIKeyWWCASOZLYOQFBF-UHFFFAOYSA-N
MW862.88 g/mol
LogP15.48
Rot. Bonds7

About 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile

3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155446592) has the molecular formula C55H32F6N4 and a molecular weight of 862.88 g/mol. Its IUPAC name is 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
PubChem CID155446592
Molecular FormulaC55H32F6N4
Molecular Weight862.88 g/mol
Exact Mass862.25
IUPAC Name3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C(F)(F)F)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C55H32F6N4/c56-54(57,58)42-20-10-18-39(27-42)45-30-41(49-32-48(35-13-3-1-4-14-35)63-53(64-49)36-15-5-2-6-16-36)31-46(40-19-11-21-43(28-40)55(59,60)61)52(45)65-50-23-8-7-22-44(50)47-29-38(24-25-51(47)65)37-17-9-12-34(26-37)33-62/h1-32H
InChIKeyWWCASOZLYOQFBF-UHFFFAOYSA-N
XLogP15.48
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.88
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155447593
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155446439
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486656
3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446457
2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155446849
4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446450
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole
CID 160846045

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 155446592) is 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C(F)(F)F)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile?
The InChIKey is WWCASOZLYOQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32F6N4/c56-54(57,58)42-20-10-18-39(27-42)45-30-41(49-32-48(35-13-3-1-4-14-35)63-53(64-49)36-15-5-2-6-16-36)31-46(40-19-11-21-43(28-40)55(59,60)61)52(45)65-50-23-8-7-22-44(50)47-29-38(24-25-51(47)65)37-17-9-12-34(26-37)33-62/h1-32H.
What are the key properties of 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile?
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 862.88 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).