5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile

C41H22F12N4 — CID 162612450

IUPAC5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2ccc(-n3c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc2C#N)n1
InChIInChI=1S/C41H22F12N4/c1-20-9-21(2)56-37(55-20)32-8-5-31(14-26(32)19-54)57-35-15-22(24-10-27(38(42,43)44)17-28(11-24)39(45,46)47)3-6-33(35)34-7-4-23(16-36(34)57)25-12-29(40(48,49)50)18-30(13-25)41(51,52)53/h3-18H,1-2H3
InChIKeyRKMPEJAVNZQRAD-UHFFFAOYSA-N
MW798.63 g/mol
LogP13.14
Rot. Bonds4

About 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile

5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 162612450) has the molecular formula C41H22F12N4 and a molecular weight of 798.63 g/mol. Its IUPAC name is 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile
PubChem CID162612450
Molecular FormulaC41H22F12N4
Molecular Weight798.63 g/mol
Exact Mass798.17
IUPAC Name5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2ccc(-n3c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc2C#N)n1
InChIInChI=1S/C41H22F12N4/c1-20-9-21(2)56-37(55-20)32-8-5-31(14-26(32)19-54)57-35-15-22(24-10-27(38(42,43)44)17-28(11-24)39(45,46)47)3-6-33(35)34-7-4-23(16-36(34)57)25-12-29(40(48,49)50)18-30(13-25)41(51,52)53/h3-18H,1-2H3
InChIKeyRKMPEJAVNZQRAD-UHFFFAOYSA-N
XLogP13.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.63
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302143
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158411914
2-[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134296340
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292968
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508120
5-[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512991
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292984
2-[2-cyano-4-(2,7-diphenylcarbazol-9-yl)phenyl]-5-(2,7-diphenylcarbazol-9-yl)benzonitrile
CID 138736179
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
2,7-bis(3,5-dimethylphenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486570
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
5-[6-(3-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-2-[7-(2-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 156509761

Frequently Asked Questions

What is the IUPAC name of 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 162612450) is 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile is Cc1cc(C)nc(-c2ccc(-n3c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc2C#N)n1.
What is the InChIKey of 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The InChIKey is RKMPEJAVNZQRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F12N4/c1-20-9-21(2)56-37(55-20)32-8-5-31(14-26(32)19-54)57-35-15-22(24-10-27(38(42,43)44)17-28(11-24)39(45,46)47)3-6-33(35)34-7-4-23(16-36(34)57)25-12-29(40(48,49)50)18-30(13-25)41(51,52)53/h3-18H,1-2H3.
What are the key properties of 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 798.63 g/mol, XLogP of 13.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 162612450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).