9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile

C47H26N6S — CID 155628065

About 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 155628065) has the molecular formula C47H26N6S and a molecular weight of 706.83 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 155628065
• Molecular Formula: C47H26N6S
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.19
• IUPAC Name: 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C47H26N6S/c1-49-33-21-24-41-38(27-33)37-25-29(28-48)19-22-40(37)53(41)42-23-20-32(34-16-10-17-36-35-15-8-9-18-43(35)54-44(34)36)26-39(42)47-51-45(30-11-4-2-5-12-30)50-46(52-47)31-13-6-3-7-14-31/h2-27H
• InChIKey: BPOMBBRZESNQIT-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 71.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	12.43
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-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 155628065) is 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile.

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

The canonical SMILES for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

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

The InChIKey is BPOMBBRZESNQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N6S/c1-49-33-21-24-41-38(27-33)37-25-29(28-48)19-22-40(37)53(41)42-23-20-32(34-16-10-17-36-35-15-8-9-18-43(35)54-44(34)36)26-39(42)47-51-45(30-11-4-2-5-12-30)50-46(52-47)31-13-6-3-7-14-31/h2-27H.

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

9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 706.83 g/mol, XLogP of 12.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155628065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).