(12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole

C52H32N4O — CID 166670048

About (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole

(12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole (PubChem CID 166670048) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole.

Molecular Properties

• Compound Name: (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole
• PubChem CID: 166670048
• Molecular Formula: C52H32N4O
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.26
• IUPAC Name: (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7ccccc7c7ccc8c(c76)[C@@H](c6ccccc6)c6ccccc6-8)ccc5c34)n2)cc1
• InChI: InChI=1S/C52H32N4O/c1-4-15-32(16-5-1)46-38-23-11-10-21-36(38)39-29-30-40-37-22-12-13-25-43(37)56(49(40)48(39)46)35-27-28-41-45(31-35)57-44-26-14-24-42(47(41)44)52-54-50(33-17-6-2-7-18-33)53-51(55-52)34-19-8-3-9-20-34/h1-31,46H/t46-/m0/s1
• InChIKey: KDWVVLBJXSNZFL-DXQCBLCSSA-N
• XLogP: 13.03
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole?

The IUPAC name of (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole (CID 166670048) is (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole.

What is the SMILES notation for (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole?

The canonical SMILES for (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7ccccc7c7ccc8c(c76)[C@@H](c6ccccc6)c6ccccc6-8)ccc5c34)n2)cc1.

What is the InChIKey of (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole?

The InChIKey is KDWVVLBJXSNZFL-DXQCBLCSSA-N. The full InChI is InChI=1S/C52H32N4O/c1-4-15-32(16-5-1)46-38-23-11-10-21-36(38)39-29-30-40-37-22-12-13-25-43(37)56(49(40)48(39)46)35-27-28-41-45(31-35)57-44-26-14-24-42(47(41)44)52-54-50(33-17-6-2-7-18-33)53-51(55-52)34-19-8-3-9-20-34/h1-31,46H/t46-/m0/s1.

What are the key properties of (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole?

(12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole has a molecular weight of 728.86 g/mol, XLogP of 13.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenyl-12H-indeno[2,1-a]carbazole is sourced from PubChem (CID 166670048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).