2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine

C54H33N3OS — CID 176587151

About 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine

2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine (PubChem CID 176587151) has the molecular formula C54H33N3OS and a molecular weight of 771.95 g/mol. Its IUPAC name is 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine
• PubChem CID: 176587151
• Molecular Formula: C54H33N3OS
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.23
• IUPAC Name: 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C54H33N3OS/c1-54(2)43-16-8-5-14-38(43)49-44(54)29-42(48-39-15-6-9-17-45(39)58-50(48)49)53-56-51(55-52(57-53)33-23-26-47-41(28-33)37-13-7-10-18-46(37)59-47)32-20-19-31-22-24-35-34-12-4-3-11-30(34)21-25-36(35)40(31)27-32/h3-29H,1-2H3
• InChIKey: YTEJNJOFIUBKTI-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	14.91
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-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine?

The IUPAC name of 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine (CID 176587151) is 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine.

What is the SMILES notation for 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine?

The canonical SMILES for 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine?

The InChIKey is YTEJNJOFIUBKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3OS/c1-54(2)43-16-8-5-14-38(43)49-44(54)29-42(48-39-15-6-9-17-45(39)58-50(48)49)53-56-51(55-52(57-53)33-23-26-47-41(28-33)37-13-7-10-18-46(37)59-47)32-20-19-31-22-24-35-34-12-4-3-11-30(34)21-25-36(35)40(31)27-32/h3-29H,1-2H3.

What are the key properties of 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine?

2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine has a molecular weight of 771.95 g/mol, XLogP of 14.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-1,3,5-triazine is sourced from PubChem (CID 176587151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).