9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole

C58H33N5S2 — CID 153301136

About 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole

9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole (PubChem CID 153301136) has the molecular formula C58H33N5S2 and a molecular weight of 864.07 g/mol. Its IUPAC name is 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole.

Molecular Properties

• Compound Name: 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole
• PubChem CID: 153301136
• Molecular Formula: C58H33N5S2
• Molecular Weight: 864.07 g/mol
• Exact Mass: 863.22
• IUPAC Name: 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1-c1ccccc1
• InChI: InChI=1S/C58H33N5S2/c1-59-40-26-29-50-48(34-40)41-18-8-11-21-49(41)63(50)55-46(35-14-4-2-5-15-35)30-39(31-47(55)36-16-6-3-7-17-36)58-61-56(37-24-27-44-42-19-9-12-22-51(42)64-53(44)32-37)60-57(62-58)38-25-28-45-43-20-10-13-23-52(43)65-54(45)33-38/h2-34H
• InChIKey: RKYLGGHUFDRFPC-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 47.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.07
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole?

The IUPAC name of 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole (CID 153301136) is 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole.

What is the SMILES notation for 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole?

The canonical SMILES for 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1-c1ccccc1.

What is the InChIKey of 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole?

The InChIKey is RKYLGGHUFDRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5S2/c1-59-40-26-29-50-48(34-40)41-18-8-11-21-49(41)63(50)55-46(35-14-4-2-5-15-35)30-39(31-47(55)36-16-6-3-7-17-36)58-61-56(37-24-27-44-42-19-9-12-22-51(42)64-53(44)32-37)60-57(62-58)38-25-28-45-43-20-10-13-23-52(43)65-54(45)33-38/h2-34H.

What are the key properties of 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole?

9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole has a molecular weight of 864.07 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole is sourced from PubChem (CID 153301136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).