3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

C39H30N4 — CID 155014684

IUPAC3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)ccc4-c4nc(C)cc(C)n4)c3c2)cc1
InChIInChI=1S/C39H30N4/c1-24-5-10-29(11-6-24)31-14-17-33-34-18-15-32(30-12-7-25(2)8-13-30)22-38(34)43(37(33)21-31)36-20-28(23-40)9-16-35(36)39-41-26(3)19-27(4)42-39/h5-22H,1-4H3
InChIKeyDMCQPHADSOVJGX-UHFFFAOYSA-N
MW554.70 g/mol
LogP9.68
Rot. Bonds4

About 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 155014684) has the molecular formula C39H30N4 and a molecular weight of 554.70 g/mol. Its IUPAC name is 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
PubChem CID155014684
Molecular FormulaC39H30N4
Molecular Weight554.70 g/mol
Exact Mass554.25
IUPAC Name3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)ccc4-c4nc(C)cc(C)n4)c3c2)cc1
InChIInChI=1S/C39H30N4/c1-24-5-10-29(11-6-24)31-14-17-33-34-18-15-32(30-12-7-25(2)8-13-30)22-38(34)43(37(33)21-31)36-20-28(23-40)9-16-35(36)39-41-26(3)19-27(4)42-39/h5-22H,1-4H3
InChIKeyDMCQPHADSOVJGX-UHFFFAOYSA-N
XLogP9.68
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155014756
3-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508053
3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476167
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
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[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217429
2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158698213
3-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476168
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-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 149167739
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014674

Frequently Asked Questions

What is the IUPAC name of 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 155014684) is 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)ccc4-c4nc(C)cc(C)n4)c3c2)cc1.
What is the InChIKey of 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The InChIKey is DMCQPHADSOVJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N4/c1-24-5-10-29(11-6-24)31-14-17-33-34-18-15-32(30-12-7-25(2)8-13-30)22-38(34)43(37(33)21-31)36-20-28(23-40)9-16-35(36)39-41-26(3)19-27(4)42-39/h5-22H,1-4H3.
What are the key properties of 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 554.70 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155014684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).