2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine

C49H29N7S — CID 158055737

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 158055737) has the molecular formula C49H29N7S and a molecular weight of 747.89 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 158055737
• Molecular Formula: C49H29N7S
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.22
• IUPAC Name: 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)n3)cc2)cc1
• InChI: InChI=1S/C49H29N7S/c1-50-38-27-24-32(25-28-38)31-20-22-36(23-21-31)47-52-46(35-16-9-4-10-17-35)55-49(56-47)41-19-11-18-40-39-29-26-37(30-42(39)57-43(40)41)48-53-44(33-12-5-2-6-13-33)51-45(54-48)34-14-7-3-8-15-34/h2-30H
• InChIKey: JJDVYTOQZZDYOG-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 81.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 158055737) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)n3)cc2)cc1.

What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is JJDVYTOQZZDYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7S/c1-50-38-27-24-32(25-28-38)31-20-22-36(23-21-31)47-52-46(35-16-9-4-10-17-35)55-49(56-47)41-19-11-18-40-39-29-26-37(30-42(39)57-43(40)41)48-53-44(33-12-5-2-6-13-33)51-45(54-48)34-14-7-3-8-15-34/h2-30H.

What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 747.89 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 158055737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).