2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine

C59H35N3S — CID 139441643

About 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 139441643) has the molecular formula C59H35N3S and a molecular weight of 818.02 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 139441643
• Molecular Formula: C59H35N3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc2cc(-c3ccc4ccccc4c3-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)ccc2c1
• InChI: InChI=1S/C59H35N3S/c1-2-16-38-34-40(29-28-36(38)14-1)43-31-30-37-15-3-6-19-42(37)55(43)59-61-57(60-58(62-59)52-26-13-25-50-49-24-11-12-27-54(49)63-56(50)52)51-33-32-48(45-21-8-9-22-46(45)51)53-35-39-17-4-5-18-41(39)44-20-7-10-23-47(44)53/h1-35H
• InChIKey: AUZQCCBFPBOYMP-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (CID 139441643) is 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is c1ccc2cc(-c3ccc4ccccc4c3-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)ccc2c1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine?

The InChIKey is AUZQCCBFPBOYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3S/c1-2-16-38-34-40(29-28-36(38)14-1)43-31-30-37-15-3-6-19-42(37)55(43)59-61-57(60-58(62-59)52-26-13-25-50-49-24-11-12-27-54(49)63-56(50)52)51-33-32-48(45-21-8-9-22-46(45)51)53-35-39-17-4-5-18-41(39)44-20-7-10-23-47(44)53/h1-35H.

What are the key properties of 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 818.02 g/mol, XLogP of 16.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 139441643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).