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

C52H31F3N6 — CID 156511431

IUPAC9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C52H31F3N6/c53-52(54,55)38-28-41(50-57-43(34-15-5-1-6-16-34)30-44(58-50)35-17-7-2-8-18-35)49(61-47-24-14-13-23-39(47)40-27-33(32-56)25-26-48(40)61)42(29-38)51-59-45(36-19-9-3-10-20-36)31-46(60-51)37-21-11-4-12-22-37/h1-31H
InChIKeySHWHEGKMZUWWDV-UHFFFAOYSA-N
MW796.86 g/mol
LogP13.26
Rot. Bonds7

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

9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile (PubChem CID 156511431) has the molecular formula C52H31F3N6 and a molecular weight of 796.86 g/mol. Its IUPAC name is 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
PubChem CID156511431
Molecular FormulaC52H31F3N6
Molecular Weight796.86 g/mol
Exact Mass796.26
IUPAC Name9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C52H31F3N6/c53-52(54,55)38-28-41(50-57-43(34-15-5-1-6-16-34)30-44(58-50)35-17-7-2-8-18-35)49(61-47-24-14-13-23-39(47)40-27-33(32-56)25-26-48(40)61)42(29-38)51-59-45(36-19-9-3-10-20-36)31-46(60-51)37-21-11-4-12-22-37/h1-31H
InChIKeySHWHEGKMZUWWDV-UHFFFAOYSA-N
XLogP13.26
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]carbazole
CID 156511503
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)carbazole
CID 138555653
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-3-(3-methylphenyl)carbazole
CID 138555651
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511618
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014643
9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 158080457
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155446592
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138555508
5-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511621

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile (CID 156511431) is 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is SHWHEGKMZUWWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F3N6/c53-52(54,55)38-28-41(50-57-43(34-15-5-1-6-16-34)30-44(58-50)35-17-7-2-8-18-35)49(61-47-24-14-13-23-39(47)40-27-33(32-56)25-26-48(40)61)42(29-38)51-59-45(36-19-9-3-10-20-36)31-46(60-51)37-21-11-4-12-22-37/h1-31H.
What are the key properties of 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 796.86 g/mol, XLogP of 13.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 156511431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).