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

C51H29N3S2 — CID 134199393

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

2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 134199393) has the molecular formula C51H29N3S2 and a molecular weight of 747.95 g/mol. Its IUPAC name is 2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 134199393
• Molecular Formula: C51H29N3S2
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.18
• IUPAC Name: 2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4sc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c34)n2)cc1
• InChI: InChI=1S/C51H29N3S2/c1-2-12-31(13-3-1)49-52-50(33-23-26-45-42(28-33)38-17-8-9-19-44(38)55-45)54-51(53-49)39-18-10-20-47-48(39)43-27-32(22-25-46(43)56-47)40-29-41-34-14-5-4-11-30(34)21-24-37(41)35-15-6-7-16-36(35)40/h1-29H
• InChIKey: DXTOJRGVVOANRF-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-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (CID 134199393) is 2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4sc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c34)n2)cc1.

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

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

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

2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-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-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134199393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).