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

C53H35F6N5 — CID 158411914

IUPAC4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(C)cc(C)n5)c(-n5c6ccccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)cc4C#N)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C53H35F6N5/c1-29-17-35(22-38(19-29)52(54,55)56)33-13-15-42-40-9-5-7-11-45(40)63(48(42)24-33)47-27-44(51-61-31(3)21-32(4)62-51)50(26-37(47)28-60)64-46-12-8-6-10-41(46)43-16-14-34(25-49(43)64)36-18-30(2)20-39(23-36)53(57,58)59/h5-27H,1-4H3
InChIKeySTXUZANQNNVRLI-UHFFFAOYSA-N
MW855.89 g/mol
LogP14.81
Rot. Bonds5

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

4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 158411914) has the molecular formula C53H35F6N5 and a molecular weight of 855.89 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID158411914
Molecular FormulaC53H35F6N5
Molecular Weight855.89 g/mol
Exact Mass855.28
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(C)cc(C)n5)c(-n5c6ccccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)cc4C#N)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C53H35F6N5/c1-29-17-35(22-38(19-29)52(54,55)56)33-13-15-42-40-9-5-7-11-45(40)63(48(42)24-33)47-27-44(51-61-31(3)21-32(4)62-51)50(26-37(47)28-60)64-46-12-8-6-10-41(46)43-16-14-34(25-49(43)64)36-18-30(2)20-39(23-36)53(57,58)59/h5-27H,1-4H3
InChIKeySTXUZANQNNVRLI-UHFFFAOYSA-N
XLogP14.81
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.89
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
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
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217500
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
5-[9-[4-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-dimethylpyrimidin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155217506
2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296278

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 158411914) is 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is Cc1cc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(C)cc(C)n5)c(-n5c6ccccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)cc4C#N)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is STXUZANQNNVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35F6N5/c1-29-17-35(22-38(19-29)52(54,55)56)33-13-15-42-40-9-5-7-11-45(40)63(48(42)24-33)47-27-44(51-61-31(3)21-32(4)62-51)50(26-37(47)28-60)64-46-12-8-6-10-41(46)43-16-14-34(25-49(43)64)36-18-30(2)20-39(23-36)53(57,58)59/h5-27H,1-4H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 855.89 g/mol, XLogP of 14.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 158411914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).