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

C65H48N6 — CID 137420940

About 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

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 (PubChem CID 137420940) has the molecular formula C65H48N6 and a molecular weight of 913.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137420940
• Molecular Formula: C65H48N6
• Molecular Weight: 913.14 g/mol
• Exact Mass: 912.39
• IUPAC Name: 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
• SMILES: Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C65H48N6/c1-41-31-42(2)34-52(33-41)49-25-28-59-54(37-49)55-38-50(53-35-43(3)32-44(4)36-53)26-29-60(55)71(59)61-30-27-51(65-69-63(47-21-13-7-14-22-47)68-64(70-65)48-23-15-8-16-24-48)39-56(61)58-40-57(45-17-9-5-10-18-45)66-62(67-58)46-19-11-6-12-20-46/h5-40H,1-4H3
• InChIKey: XUFVVMMGMHPFIU-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.14
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 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?

The InChIKey is XUFVVMMGMHPFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N6/c1-41-31-42(2)34-52(33-41)49-25-28-59-54(37-49)55-38-50(53-35-43(3)32-44(4)36-53)26-29-60(55)71(59)61-30-27-51(65-69-63(47-21-13-7-14-22-47)68-64(70-65)48-23-15-8-16-24-48)39-56(61)58-40-57(45-17-9-5-10-18-45)66-62(67-58)46-19-11-6-12-20-46/h5-40H,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 913.14 g/mol, XLogP of 16.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137420940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).