3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile

C40H33N5 — CID 134508053

IUPAC3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5C)cc4n(-c4cc(C#N)ccc4-c4nc(C)nc(C)n4)c3c2)c(C)c1
InChIInChI=1S/C40H33N5/c1-23-7-12-32(25(3)17-23)30-10-15-34-35-16-11-31(33-13-8-24(2)18-26(33)4)21-39(35)45(38(34)20-30)37-19-29(22-41)9-14-36(37)40-43-27(5)42-28(6)44-40/h7-21H,1-6H3
InChIKeyKLLBMZINZSPHBG-UHFFFAOYSA-N
MW583.74 g/mol
LogP9.69
Rot. Bonds4

About 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile

3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 134508053) has the molecular formula C40H33N5 and a molecular weight of 583.74 g/mol. Its IUPAC name is 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID134508053
Molecular FormulaC40H33N5
Molecular Weight583.74 g/mol
Exact Mass583.27
IUPAC Name3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5C)cc4n(-c4cc(C#N)ccc4-c4nc(C)nc(C)n4)c3c2)c(C)c1
InChIInChI=1S/C40H33N5/c1-23-7-12-32(25(3)17-23)30-10-15-34-35-16-11-31(33-13-8-24(2)18-26(33)4)21-39(35)45(38(34)20-30)37-19-29(22-41)9-14-36(37)40-43-27(5)42-28(6)44-40/h7-21H,1-6H3
InChIKeyKLLBMZINZSPHBG-UHFFFAOYSA-N
XLogP9.69
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508047
3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476167
3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155014684
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729193
4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508087
4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 146617377
4-[2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546432
5-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
CID 138565580
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134321342
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138713572

Frequently Asked Questions

What is the IUPAC name of 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (CID 134508053) is 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5C)cc4n(-c4cc(C#N)ccc4-c4nc(C)nc(C)n4)c3c2)c(C)c1.
What is the InChIKey of 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is KLLBMZINZSPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5/c1-23-7-12-32(25(3)17-23)30-10-15-34-35-16-11-31(33-13-8-24(2)18-26(33)4)21-39(35)45(38(34)20-30)37-19-29(22-41)9-14-36(37)40-43-27(5)42-28(6)44-40/h7-21H,1-6H3.
What are the key properties of 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 583.74 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 134508053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).