12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole

C57H34N4O2 — CID 146280449

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

12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 146280449) has the molecular formula C57H34N4O2 and a molecular weight of 806.93 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 146280449
• Molecular Formula: C57H34N4O2
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.27
• IUPAC Name: 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)c(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H34N4O2/c1-4-16-35(17-5-1)45-32-39(57-59-55(37-20-8-3-9-21-37)58-56(60-57)38-28-29-42-41-23-11-14-26-48(41)63-51(42)34-38)33-46(36-18-6-2-7-19-36)53(45)61-47-25-13-10-22-40(47)43-30-31-50-52(54(43)61)44-24-12-15-27-49(44)62-50/h1-34H
• InChIKey: ZARPGKCALSPYFP-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole (CID 146280449) is 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole.

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

The canonical SMILES for 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)c(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

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

The InChIKey is ZARPGKCALSPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O2/c1-4-16-35(17-5-1)45-32-39(57-59-55(37-20-8-3-9-21-37)58-56(60-57)38-28-29-42-41-23-11-14-26-48(41)63-51(42)34-38)33-46(36-18-6-2-7-19-36)53(45)61-47-25-13-10-22-40(47)43-30-31-50-52(54(43)61)44-24-12-15-27-49(44)62-50/h1-34H.

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

12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 806.93 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 146280449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).