5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole

C50H34N6O — CID 126656553

About 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole

5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole (PubChem CID 126656553) has the molecular formula C50H34N6O and a molecular weight of 734.86 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 126656553
• Molecular Formula: C50H34N6O
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.28
• IUPAC Name: 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
• SMILES: CC1C=Cc2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2c(-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc2c4ccccc4oc23)C1
• InChI: InChI=1S/C50H34N6O/c1-31-26-27-37-42(28-31)56(50-54-48(34-20-10-4-11-21-34)53-49(55-50)35-22-12-5-13-23-35)45-44(37)39(29-38-36-24-14-15-25-43(36)57-46(38)45)41-30-40(32-16-6-2-7-17-32)51-47(52-41)33-18-8-3-9-19-33/h2-27,29-31H,28H2,1H3
• InChIKey: DUGSCBUGSFOCQN-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole (CID 126656553) is 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole is CC1C=Cc2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2c(-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc2c4ccccc4oc23)C1.

What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?

The InChIKey is DUGSCBUGSFOCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N6O/c1-31-26-27-37-42(28-31)56(50-54-48(34-20-10-4-11-21-34)53-49(55-50)35-22-12-5-13-23-35)45-44(37)39(29-38-36-24-14-15-25-43(36)57-46(38)45)41-30-40(32-16-6-2-7-17-32)51-47(52-41)33-18-8-3-9-19-33/h2-27,29-31H,28H2,1H3.

What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?

5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole has a molecular weight of 734.86 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 126656553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).