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

C50H27F6N5 — CID 155447531

IUPAC9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C50H27F6N5/c51-49(52,53)37-17-13-32(14-18-37)39-25-36(48-59-43(34-7-3-1-4-8-34)27-44(60-48)35-9-5-2-6-10-35)26-40(33-15-19-38(20-16-33)50(54,55)56)47(39)61-45-21-11-30(28-57)23-41(45)42-24-31(29-58)12-22-46(42)61/h1-27H
InChIKeyXVSVIXPXHZOHAT-UHFFFAOYSA-N
MW811.79 g/mol
LogP13.69
Rot. Bonds6

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

9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 155447531) has the molecular formula C50H27F6N5 and a molecular weight of 811.79 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
PubChem CID155447531
Molecular FormulaC50H27F6N5
Molecular Weight811.79 g/mol
Exact Mass811.22
IUPAC Name9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C50H27F6N5/c51-49(52,53)37-17-13-32(14-18-37)39-25-36(48-59-43(34-7-3-1-4-8-34)27-44(60-48)35-9-5-2-6-10-35)26-40(33-15-19-38(20-16-33)50(54,55)56)47(39)61-45-21-11-30(28-57)23-41(45)42-24-31(29-58)12-22-46(42)61/h1-27H
InChIKeyXVSVIXPXHZOHAT-UHFFFAOYSA-N
XLogP13.69
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.79
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446450
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 156511431
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
CID 155446598
3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447143
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446448
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155446592
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-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 162612587

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile (CID 155447531) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is XVSVIXPXHZOHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27F6N5/c51-49(52,53)37-17-13-32(14-18-37)39-25-36(48-59-43(34-7-3-1-4-8-34)27-44(60-48)35-9-5-2-6-10-35)26-40(33-15-19-38(20-16-33)50(54,55)56)47(39)61-45-21-11-30(28-57)23-41(45)42-24-31(29-58)12-22-46(42)61/h1-27H.
What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 811.79 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 155447531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).