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

C58H41N5 — CID 137414549

IUPAC3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C58H41N5/c1-38-31-39(2)33-46(32-38)44-27-29-55-48(34-44)47-25-15-16-26-54(47)63(55)56-30-28-45(58-60-50(40-17-7-3-8-18-40)36-51(61-58)41-19-9-4-10-20-41)35-49(56)53-37-52(42-21-11-5-12-22-42)59-57(62-53)43-23-13-6-14-24-43/h3-37H,1-2H3
InChIKeyLWYRTCTWMZXRJJ-UHFFFAOYSA-N
MW808.00 g/mol
LogP14.65
Rot. Bonds8

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

3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 137414549) has the molecular formula C58H41N5 and a molecular weight of 808.00 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
PubChem CID137414549
Molecular FormulaC58H41N5
Molecular Weight808.00 g/mol
Exact Mass807.34
IUPAC Name3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C58H41N5/c1-38-31-39(2)33-46(32-38)44-27-29-55-48(34-44)47-25-15-16-26-54(47)63(55)56-30-28-45(58-60-50(40-17-7-3-8-18-40)36-51(61-58)41-19-9-4-10-20-41)35-49(56)53-37-52(42-21-11-5-12-22-42)59-57(62-53)43-23-13-6-14-24-43/h3-37H,1-2H3
InChIKeyLWYRTCTWMZXRJJ-UHFFFAOYSA-N
XLogP14.65
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.00
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4-methylphenyl)carbazole;9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-methylphenyl)carbazole;9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-methylphenyl)carbazole
CID 158497325
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
9-[2-(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(3,5-dimethylphenyl)carbazole
CID 155761359
9-[2-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole
CID 155463188
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-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(4-methylphenyl)carbazole
CID 155463279
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 160720659
3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 137414796
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-[3-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 155462602

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 137414549) is 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is LWYRTCTWMZXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N5/c1-38-31-39(2)33-46(32-38)44-27-29-55-48(34-44)47-25-15-16-26-54(47)63(55)56-30-28-45(58-60-50(40-17-7-3-8-18-40)36-51(61-58)41-19-9-4-10-20-41)35-49(56)53-37-52(42-21-11-5-12-22-42)59-57(62-53)43-23-13-6-14-24-43/h3-37H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 808.00 g/mol, XLogP of 14.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 137414549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).