9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole

C63H38N4S — CID 172500359

About 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole

9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (PubChem CID 172500359) has the molecular formula C63H38N4S and a molecular weight of 883.09 g/mol. Its IUPAC name is 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• PubChem CID: 172500359
• Molecular Formula: C63H38N4S
• Molecular Weight: 883.09 g/mol
• Exact Mass: 882.28
• IUPAC Name: 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C63H38N4S/c1-2-15-39(16-3-1)44-35-33-43(38-58(44)67-56-26-11-8-21-51(56)52-22-9-12-27-57(52)67)63-65-61(41-31-29-40(30-32-41)45-24-14-25-54-53-23-10-13-28-59(53)68-60(45)54)64-62(66-63)42-34-36-50-48-19-5-4-17-46(48)47-18-6-7-20-49(47)55(50)37-42/h1-38H
• InChIKey: KTWDGAFUOQGDEY-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.09
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

The IUPAC name of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (CID 172500359) is 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

What is the SMILES notation for 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

The canonical SMILES for 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc2-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

The InChIKey is KTWDGAFUOQGDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4S/c1-2-15-39(16-3-1)44-35-33-43(38-58(44)67-56-26-11-8-21-51(56)52-22-9-12-27-57(52)67)63-65-61(41-31-29-40(30-32-41)45-24-14-25-54-53-23-10-13-28-59(53)68-60(45)54)64-62(66-63)42-34-36-50-48-19-5-4-17-46(48)47-18-6-7-20-49(47)55(50)37-42/h1-38H.

What are the key properties of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole has a molecular weight of 883.09 g/mol, XLogP of 17.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is sourced from PubChem (CID 172500359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).