9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole

C51H36N6 — CID 137414730

About 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole (PubChem CID 137414730) has the molecular formula C51H36N6 and a molecular weight of 732.89 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole
• PubChem CID: 137414730
• Molecular Formula: C51H36N6
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.30
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole
• SMILES: Cc1ccc2c3ccc(C)cc3n(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C51H36N6/c1-33-23-26-40-41-27-24-34(2)30-47(41)57(46(40)29-33)45-28-25-39(50-52-43(35-15-7-3-8-16-35)32-44(53-50)36-17-9-4-10-18-36)31-42(45)51-55-48(37-19-11-5-12-20-37)54-49(56-51)38-21-13-6-14-22-38/h3-32H,1-2H3
• InChIKey: KJBBCMCCBMKXCN-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole (CID 137414730) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole is Cc1ccc2c3ccc(C)cc3n(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole?

The InChIKey is KJBBCMCCBMKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N6/c1-33-23-26-40-41-27-24-34(2)30-47(41)57(46(40)29-33)45-28-25-39(50-52-43(35-15-7-3-8-16-35)32-44(53-50)36-17-9-4-10-18-36)31-42(45)51-55-48(37-19-11-5-12-20-37)54-49(56-51)38-21-13-6-14-22-38/h3-32H,1-2H3.

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole?

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole has a molecular weight of 732.89 g/mol, XLogP of 12.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole is sourced from PubChem (CID 137414730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).