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

C51H31N3S — CID 169278832

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

2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 169278832) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 169278832
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccc7ccccc7c56)cc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c3ccccc23)cc1
• InChI: InChI=1S/C51H31N3S/c1-2-11-32(12-3-1)38-28-29-44(42-17-7-6-16-41(38)42)51-53-49(52-50(54-51)37-27-30-47-45(31-37)43-18-8-9-20-46(43)55-47)36-25-22-34(23-26-36)40-19-10-14-35-24-21-33-13-4-5-15-39(33)48(35)40/h1-31H
• InChIKey: JXTYCKOXWWSZJY-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	14.03
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-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 169278832) is 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccc7ccccc7c56)cc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c3ccccc23)cc1.

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

The InChIKey is JXTYCKOXWWSZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-2-11-32(12-3-1)38-28-29-44(42-17-7-6-16-41(38)42)51-53-49(52-50(54-51)37-27-30-47-45(31-37)43-18-8-9-20-46(43)55-47)36-25-22-34(23-26-36)40-19-10-14-35-24-21-33-13-4-5-15-39(33)48(35)40/h1-31H.

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

2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 169278832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).