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

C55H33N3S — CID 139441740

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

2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine (PubChem CID 139441740) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
• PubChem CID: 139441740
• Molecular Formula: C55H33N3S
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.24
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
• SMILES: c1cc(-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C55H33N3S/c1-3-17-40-37(13-1)32-49(44-21-7-5-19-42(40)44)34-27-29-35(30-28-34)53-56-54(58-55(57-53)48-25-12-24-47-46-23-9-10-26-51(46)59-52(47)48)39-16-11-15-36(31-39)50-33-38-14-2-4-18-41(38)43-20-6-8-22-45(43)50/h1-33H
• InChIKey: XVHIWZLPSMKYJR-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	15.19
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-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine (CID 139441740) is 2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine is c1cc(-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

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

The InChIKey is XVHIWZLPSMKYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-3-17-40-37(13-1)32-49(44-21-7-5-19-42(40)44)34-27-29-35(30-28-34)53-56-54(58-55(57-53)48-25-12-24-47-46-23-9-10-26-51(46)59-52(47)48)39-16-11-15-36(31-39)50-33-38-14-2-4-18-41(38)43-20-6-8-22-45(43)50/h1-33H.

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

2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine has a molecular weight of 767.96 g/mol, XLogP of 15.19, 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-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139441740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).