9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

C40H28N4O — CID 163641712

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 163641712) has the molecular formula C40H28N4O and a molecular weight of 580.69 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 163641712
• Molecular Formula: C40H28N4O
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.23
• IUPAC Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
• SMILES: Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2c1OC1c3c(n(-c4ccccc4)c4ccccc34)C=CC21
• InChI: InChI=1S/C40H28N4O/c1-25-23-28(40-42-38(26-13-5-2-6-14-26)41-39(43-40)27-15-7-3-8-16-27)24-32-30-21-22-34-35(37(30)45-36(25)32)31-19-11-12-20-33(31)44(34)29-17-9-4-10-18-29/h2-24,30,37H,1H3
• InChIKey: ZKXRRTZIHVDLQW-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (CID 163641712) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2c1OC1c3c(n(-c4ccccc4)c4ccccc34)C=CC21.

What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

The InChIKey is ZKXRRTZIHVDLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O/c1-25-23-28(40-42-38(26-13-5-2-6-14-26)41-39(43-40)27-15-7-3-8-16-27)24-32-30-21-22-34-35(37(30)45-36(25)32)31-19-11-12-20-33(31)44(34)29-17-9-4-10-18-29/h2-24,30,37H,1H3.

What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 580.69 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-methyl-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 163641712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).