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

C63H39F6N5 — CID 162028675

IUPAC3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C63H39F6N5/c1-37-21-25-45(38(2)29-37)42-22-27-56-49(32-42)47-17-9-11-19-54(47)73(56)58-30-39(36-70)31-59(60(58)61-71-52(40-13-5-3-6-14-40)35-53(72-61)41-15-7-4-8-16-41)74-55-20-12-10-18-48(55)50-33-43(23-28-57(50)74)46-26-24-44(62(64,65)66)34-51(46)63(67,68)69/h3-35H,1-2H3
InChIKeyWAGRJIWNTRXZHP-UHFFFAOYSA-N
MW980.03 g/mol
LogP17.53
Rot. Bonds7

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

3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 162028675) has the molecular formula C63H39F6N5 and a molecular weight of 980.03 g/mol. Its IUPAC name is 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
PubChem CID162028675
Molecular FormulaC63H39F6N5
Molecular Weight980.03 g/mol
Exact Mass979.31
IUPAC Name3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C63H39F6N5/c1-37-21-25-45(38(2)29-37)42-22-27-56-49(32-42)47-17-9-11-19-54(47)73(56)58-30-39(36-70)31-59(60(58)61-71-52(40-13-5-3-6-14-40)35-53(72-61)41-15-7-4-8-16-41)74-55-20-12-10-18-48(55)50-33-43(23-28-57(50)74)46-26-24-44(62(64,65)66)34-51(46)63(67,68)69/h3-35H,1-2H3
InChIKeyWAGRJIWNTRXZHP-UHFFFAOYSA-N
XLogP17.53
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.03
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile;3,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile;4-(4,6-dimethylpyrimidin-2-yl)-3,5-bis[3-(4-methylphenyl)carbazol-9-yl]benzonitrile;4-(4,6-diphenylpyrimidin-2-yl)-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 157496712
3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile;3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)benzonitrile;3,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)benzonitrile;3-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile;4-(2,6-dimethyl-4-pyridinyl)-3,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile;4-(2,6-diphenyl-4-pyridinyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162192252
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
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-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512748
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 158815524
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 162028675) is 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1.
What is the InChIKey of 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The InChIKey is WAGRJIWNTRXZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39F6N5/c1-37-21-25-45(38(2)29-37)42-22-27-56-49(32-42)47-17-9-11-19-54(47)73(56)58-30-39(36-70)31-59(60(58)61-71-52(40-13-5-3-6-14-40)35-53(72-61)41-15-7-4-8-16-41)74-55-20-12-10-18-48(55)50-33-43(23-28-57(50)74)46-26-24-44(62(64,65)66)34-51(46)63(67,68)69/h3-35H,1-2H3.
What are the key properties of 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 980.03 g/mol, XLogP of 17.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 162028675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).