4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile

C51H37N5 — CID 139419917

IUPAC4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)nc(C)n5)cc(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C51H37N5/c1-31-11-9-13-35(23-31)37-19-21-42-40-15-5-7-17-46(40)55(48(42)26-37)50-28-39(45-25-33(3)53-34(4)54-45)29-51(44(50)30-52)56-47-18-8-6-16-41(47)43-22-20-38(27-49(43)56)36-14-10-12-32(2)24-36/h5-29H,1-4H3
InChIKeyXHIUFNXFLIDQKJ-UHFFFAOYSA-N
MW719.89 g/mol
LogP12.78
Rot. Bonds5

About 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile

4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 139419917) has the molecular formula C51H37N5 and a molecular weight of 719.89 g/mol. Its IUPAC name is 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID139419917
Molecular FormulaC51H37N5
Molecular Weight719.89 g/mol
Exact Mass719.30
IUPAC Name4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)nc(C)n5)cc(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1
InChIInChI=1S/C51H37N5/c1-31-11-9-13-35(23-31)37-19-21-42-40-15-5-7-17-46(40)55(48(42)26-37)50-28-39(45-25-33(3)53-34(4)54-45)29-51(44(50)30-52)56-47-18-8-6-16-41(47)43-22-20-38(27-49(43)56)36-14-10-12-32(2)24-36/h5-29H,1-4H3
InChIKeyXHIUFNXFLIDQKJ-UHFFFAOYSA-N
XLogP12.78
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 155217685
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
2-[3-carbazol-9-yl-6-[4-[9-[2-cyano-5-(2,6-dimethyl-4-pyridinyl)-3-(2-phenylcarbazol-9-yl)phenyl]-7-phenylcarbazol-3-yl]carbazol-9-yl]carbazol-9-yl]-6-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302072
2,6-bis(2,7-diphenylcarbazol-9-yl)-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216709
2-[6-[[4-[3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-cyanophenyl]-6-methyl-1,3,5-triazin-2-yl]methyl]-2-(3-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138729615
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799
2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155217683
2-[2,7-bis(3-methylphenyl)carbazol-9-yl]-5-[4-[9-[2-cyano-5-(2,6-diphenyl-4-pyridinyl)-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-6-(3-methylphenyl)carbazol-3-yl]-2,7-bis(3-methylphenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302051
9-(2,6-diphenyl-4-pyridinyl)-2-(3-methylphenyl)carbazole
CID 145333962

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile (CID 139419917) is 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)nc(C)n5)cc(-n5c6ccccc6c6ccc(-c7cccc(C)c7)cc65)c4C#N)c3c2)c1.
What is the InChIKey of 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is XHIUFNXFLIDQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N5/c1-31-11-9-13-35(23-31)37-19-21-42-40-15-5-7-17-46(40)55(48(42)26-37)50-28-39(45-25-33(3)53-34(4)54-45)29-51(44(50)30-52)56-47-18-8-6-16-41(47)43-22-20-38(27-49(43)56)36-14-10-12-32(2)24-36/h5-29H,1-4H3.
What are the key properties of 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile?
4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 719.89 g/mol, XLogP of 12.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 139419917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).