12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

C54H32N8O — CID 146573160

About 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 146573160) has the molecular formula C54H32N8O and a molecular weight of 808.91 g/mol. Its IUPAC name is 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 146573160
• Molecular Formula: C54H32N8O
• Molecular Weight: 808.91 g/mol
• Exact Mass: 808.27
• IUPAC Name: 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)n5)ccc43)n2)cc1
• InChI: InChI=1S/C54H32N8O/c1-4-16-33(17-5-1)49-55-50(34-18-6-2-7-19-34)58-53(57-49)61-43-25-13-11-23-38(43)42-32-36(28-31-45(42)61)52-56-51(35-20-8-3-9-21-35)59-54(60-52)62-44-26-14-10-22-37(44)40-29-30-41-39-24-12-15-27-46(39)63-48(41)47(40)62/h1-32H
• InChIKey: BCPSGHKEGUIHPV-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 100.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.91
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 146573160) is 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)n5)ccc43)n2)cc1.

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

The InChIKey is BCPSGHKEGUIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N8O/c1-4-16-33(17-5-1)49-55-50(34-18-6-2-7-19-34)58-53(57-49)61-43-25-13-11-23-38(43)42-32-36(28-31-45(42)61)52-56-51(35-20-8-3-9-21-35)59-54(60-52)62-44-26-14-10-22-37(44)40-29-30-41-39-24-12-15-27-46(39)63-48(41)47(40)62/h1-32H.

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

12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 808.91 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 146573160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).