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

C59H35N3S — CID 139441633

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

2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 139441633) 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-1-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-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 139441633
• Molecular Formula: C59H35N3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc2c(-c3ccc4ccccc4c3-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cccc2c1
• InChI: InChI=1S/C59H35N3S/c1-4-19-39-36(15-1)18-13-27-43(39)49-32-31-37-16-2-6-21-41(37)55(49)59-61-57(60-58(62-59)52-29-14-28-50-48-26-11-12-30-54(48)63-56(50)52)51-34-33-47(44-23-8-9-24-45(44)51)53-35-38-17-3-5-20-40(38)42-22-7-10-25-46(42)53/h1-35H
• InChIKey: MGJKOUBQSSLHNP-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-1-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-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (CID 139441633) is 2-dibenzothiophen-4-yl-4-(2-naphthalen-1-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-1-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-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is c1ccc2c(-c3ccc4ccccc4c3-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cccc2c1.

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

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

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

2-dibenzothiophen-4-yl-4-(2-naphthalen-1-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-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 139441633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).