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

C65H49N5 — CID 139419778

IUPAC4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c(-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)cc2C#N)nc(C)n1
InChIInChI=1S/C65H49N5/c1-39-15-7-11-19-50(39)45-23-27-54-55-28-24-46(51-20-12-8-16-40(51)2)33-61(55)69(60(54)32-45)64-36-49(38-66)58(59-31-43(5)67-44(6)68-59)37-65(64)70-62-34-47(52-21-13-9-17-41(52)3)25-29-56(62)57-30-26-48(35-63(57)70)53-22-14-10-18-42(53)4/h7-37H,1-6H3
InChIKeyIRWDSZDZLJWVGO-UHFFFAOYSA-N
MW900.14 g/mol
LogP16.73
Rot. Bonds7

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

4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile (PubChem CID 139419778) has the molecular formula C65H49N5 and a molecular weight of 900.14 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
PubChem CID139419778
Molecular FormulaC65H49N5
Molecular Weight900.14 g/mol
Exact Mass899.40
IUPAC Name4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c(-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)cc2C#N)nc(C)n1
InChIInChI=1S/C65H49N5/c1-39-15-7-11-19-50(39)45-23-27-54-55-28-24-46(51-20-12-8-16-40(51)2)33-61(55)69(60(54)32-45)64-36-49(38-66)58(59-31-43(5)67-44(6)68-59)37-65(64)70-62-34-47(52-21-13-9-17-41(52)3)25-29-56(62)57-30-26-48(35-63(57)70)53-22-14-10-18-42(53)4/h7-37H,1-6H3
InChIKeyIRWDSZDZLJWVGO-UHFFFAOYSA-N
XLogP16.73
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.14
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
CID 139420026
4,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302144
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 147981502
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 155217558
5-methyl-4-[2-(2-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 138565570
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138729658
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
CID 138729657
5-[2-(2-methylphenyl)carbazol-9-yl]-4-phenyl-2-pyridin-4-ylbenzonitrile
CID 138566479
2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile;9-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-3,6-bis(2-methylphenyl)carbazole;9-[4-isocyano-2-[3-(2-methylphenyl)carbazol-9-yl]-5-pyridin-4-ylphenyl]-3-(2-methylphenyl)carbazole
CID 157242392
2-(2,6-dimethyl-4-pyridinyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 134292728
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile (CID 139419778) is 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile is Cc1cc(-c2cc(-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c(-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)cc2C#N)nc(C)n1.
What is the InChIKey of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
The InChIKey is IRWDSZDZLJWVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49N5/c1-39-15-7-11-19-50(39)45-23-27-54-55-28-24-46(51-20-12-8-16-40(51)2)33-61(55)69(60(54)32-45)64-36-49(38-66)58(59-31-43(5)67-44(6)68-59)37-65(64)70-62-34-47(52-21-13-9-17-41(52)3)25-29-56(62)57-30-26-48(35-63(57)70)53-22-14-10-18-42(53)4/h7-37H,1-6H3.
What are the key properties of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile has a molecular weight of 900.14 g/mol, XLogP of 16.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 139419778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).