3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C57H40N6 — CID 137421384

IUPAC3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C57H40N6/c1-37-31-38(2)33-45(32-37)43-27-29-52-47(34-43)46-25-15-16-26-51(46)63(52)53-30-28-44(50-36-49(39-17-7-3-8-18-39)58-54(59-50)40-19-9-4-10-20-40)35-48(53)57-61-55(41-21-11-5-12-22-41)60-56(62-57)42-23-13-6-14-24-42/h3-36H,1-2H3
InChIKeyWOBYSDQIIWXKEN-UHFFFAOYSA-N
MW808.99 g/mol
LogP14.04
Rot. Bonds8

About 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 137421384) has the molecular formula C57H40N6 and a molecular weight of 808.99 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
PubChem CID137421384
Molecular FormulaC57H40N6
Molecular Weight808.99 g/mol
Exact Mass808.33
IUPAC Name3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C57H40N6/c1-37-31-38(2)33-45(32-37)43-27-29-52-47(34-43)46-25-15-16-26-51(46)63(52)53-30-28-44(50-36-49(39-17-7-3-8-18-39)58-54(59-50)40-19-9-4-10-20-40)35-48(53)57-61-55(41-21-11-5-12-22-41)60-56(62-57)42-23-13-6-14-24-42/h3-36H,1-2H3
InChIKeyWOBYSDQIIWXKEN-UHFFFAOYSA-N
XLogP14.04
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethylphenyl)-9-[4-[4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139504246
3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 137414549
9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 155279556
3,6-bis(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137420940
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 137414558
9-[2-(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(3,5-dimethylphenyl)carbazole
CID 155761359
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 137420844
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-methylphenyl)carbazole
CID 137420946
2-(3,5-dimethylphenyl)-9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158772964
9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(4-methylphenyl)carbazole
CID 155463279
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 157318592
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The IUPAC name of 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 137421384) is 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The canonical SMILES for 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The InChIKey is WOBYSDQIIWXKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6/c1-37-31-38(2)33-45(32-37)43-27-29-52-47(34-43)46-25-15-16-26-51(46)63(52)53-30-28-44(50-36-49(39-17-7-3-8-18-39)58-54(59-50)40-19-9-4-10-20-40)35-48(53)57-61-55(41-21-11-5-12-22-41)60-56(62-57)42-23-13-6-14-24-42/h3-36H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 808.99 g/mol, XLogP of 14.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 137421384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).