2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

C51H29N3S2 — CID 134199250

About 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 134199250) has the molecular formula C51H29N3S2 and a molecular weight of 747.95 g/mol. Its IUPAC name is 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 134199250
• Molecular Formula: C51H29N3S2
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.18
• IUPAC Name: 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4sc5ccc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)cc5c34)n2)cc1
• InChI: InChI=1S/C51H29N3S2/c1-2-11-31(12-3-1)49-52-50(54-51(53-49)42-17-8-15-40-39-14-6-7-18-44(39)56-48(40)42)41-16-9-19-46-47(41)43-29-33(23-27-45(43)55-46)32-21-24-36-34(28-32)22-26-37-35-13-5-4-10-30(35)20-25-38(36)37/h1-29H
• InChIKey: UTIHHVXMLIQRLI-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (CID 134199250) is 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4sc5ccc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)cc5c34)n2)cc1.

What is the InChIKey of 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?

The InChIKey is UTIHHVXMLIQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3S2/c1-2-11-31(12-3-1)49-52-50(54-51(53-49)42-17-8-15-40-39-14-6-7-18-44(39)56-48(40)42)41-16-9-19-46-47(41)43-29-33(23-27-45(43)55-46)32-21-24-36-34(28-32)22-26-37-35-13-5-4-10-30(35)20-25-38(36)37/h1-29H.

What are the key properties of 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?

2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 747.95 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134199250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).