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

C51H31N3S — CID 139441649

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

2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine (PubChem CID 139441649) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine
• PubChem CID: 139441649
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3cc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5cccc6c5sc5ccccc56)n4)c4ccccc4c3c2)cc1
• InChI: InChI=1S/C51H31N3S/c1-2-12-32(13-3-1)36-28-29-37-31-46(41-18-7-6-17-40(41)45(37)30-36)51-53-49(35-26-24-34(25-27-35)39-20-10-15-33-14-4-5-16-38(33)39)52-50(54-51)44-22-11-21-43-42-19-8-9-23-47(42)55-48(43)44/h1-31H
• InChIKey: MUBNCHFYYAHBAM-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-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine (CID 139441649) is 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine is c1ccc(-c2ccc3cc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5cccc6c5sc5ccccc56)n4)c4ccccc4c3c2)cc1.

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

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

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

2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-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-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine is sourced from PubChem (CID 139441649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).