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

C59H36N4S — CID 172500190

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

9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (PubChem CID 172500190) has the molecular formula C59H36N4S and a molecular weight of 833.03 g/mol. Its IUPAC name is 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• PubChem CID: 172500190
• Molecular Formula: C59H36N4S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.27
• IUPAC Name: 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C59H36N4S/c1-2-16-37(17-3-1)43-33-32-41(36-54(43)63-52-29-11-8-24-47(52)48-25-9-12-30-53(48)63)58-60-57(61-59(62-58)51-35-39-18-4-5-21-42(39)45-22-6-7-23-46(45)51)40-20-14-19-38(34-40)44-27-15-28-50-49-26-10-13-31-55(49)64-56(44)50/h1-36H
• InChIKey: OCXCBXCDRKCMOB-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	15.98
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-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

The IUPAC name of 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (CID 172500190) is 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

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

The canonical SMILES for 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2-n2c3ccccc3c3ccccc32)cc1.

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

The InChIKey is OCXCBXCDRKCMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S/c1-2-16-37(17-3-1)43-33-32-41(36-54(43)63-52-29-11-8-24-47(52)48-25-9-12-30-53(48)63)58-60-57(61-59(62-58)51-35-39-18-4-5-21-42(39)45-22-6-7-23-46(45)51)40-20-14-19-38(34-40)44-27-15-28-50-49-26-10-13-31-55(49)64-56(44)50/h1-36H.

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

9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole has a molecular weight of 833.03 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is sourced from PubChem (CID 172500190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).