4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

C47H35N11 — CID 155217685

IUPAC4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)nc(-c2cc(-n3c4ccccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c2)n1
InChIInChI=1S/C47H35N11/c1-25-19-26(2)50-47(49-25)33-22-43(57-39-13-9-7-11-34(39)36-17-15-31(20-41(36)57)45-53-27(3)51-28(4)54-45)38(24-48)44(23-33)58-40-14-10-8-12-35(40)37-18-16-32(21-42(37)58)46-55-29(5)52-30(6)56-46/h7-23H,1-6H3
InChIKeyCPPFLPOURLQEEC-UHFFFAOYSA-N
MW753.87 g/mol
LogP9.76
Rot. Bonds5

About 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 155217685) has the molecular formula C47H35N11 and a molecular weight of 753.87 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID155217685
Molecular FormulaC47H35N11
Molecular Weight753.87 g/mol
Exact Mass753.31
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)nc(-c2cc(-n3c4ccccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c2)n1
InChIInChI=1S/C47H35N11/c1-25-19-26(2)50-47(49-25)33-22-43(57-39-13-9-7-11-34(39)36-17-15-31(20-41(36)57)45-53-27(3)51-28(4)54-45)38(24-48)44(23-33)58-40-14-10-8-12-35(40)37-18-16-32(21-42(37)58)46-55-29(5)52-30(6)56-46/h7-23H,1-6H3
InChIKeyCPPFLPOURLQEEC-UHFFFAOYSA-N
XLogP9.76
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217681
4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134508031
2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134293067
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
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217429
4-(4,6-dimethylpyrimidin-2-yl)-2-(2-methylcarbazol-9-yl)benzonitrile
CID 146699426
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 162119976
4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 139419917
4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140871885
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazole
CID 134321401
3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134293116
2-[9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137420905

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 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) is 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1cc(C)nc(-c2cc(-n3c4ccccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c2)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is CPPFLPOURLQEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N11/c1-25-19-26(2)50-47(49-25)33-22-43(57-39-13-9-7-11-34(39)36-17-15-31(20-41(36)57)45-53-27(3)51-28(4)54-45)38(24-48)44(23-33)58-40-14-10-8-12-35(40)37-18-16-32(21-42(37)58)46-55-29(5)52-30(6)56-46/h7-23H,1-6H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 753.87 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155217685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).