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

C63H38N4S — CID 172500254

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

9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (PubChem CID 172500254) has the molecular formula C63H38N4S and a molecular weight of 883.09 g/mol. Its IUPAC name is 9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• PubChem CID: 172500254
• Molecular Formula: C63H38N4S
• Molecular Weight: 883.09 g/mol
• Exact Mass: 882.28
• IUPAC Name: 9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c(-n3c4ccccc4c4ccccc43)c2)cc1
• InChI: InChI=1S/C63H38N4S/c1-2-16-39(17-3-1)40-32-35-54(58(38-40)67-56-29-11-8-24-50(56)51-25-9-12-30-57(51)67)63-65-61(42-19-14-18-41(36-42)44-27-15-28-53-52-26-10-13-31-59(52)68-60(44)53)64-62(66-63)43-33-34-49-47-22-5-4-20-45(47)46-21-6-7-23-48(46)55(49)37-43/h1-38H
• InChIKey: NBAYDDSDXVWEIF-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-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The IUPAC name of 9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (CID 172500254) is 9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

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

The canonical SMILES for 9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c(-n3c4ccccc4c4ccccc43)c2)cc1.

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

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

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

9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-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-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 172500254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).