2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine

C61H35N3OS — CID 166743508

About 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine

2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine (PubChem CID 166743508) has the molecular formula C61H35N3OS and a molecular weight of 858.04 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine
• PubChem CID: 166743508
• Molecular Formula: C61H35N3OS
• Molecular Weight: 858.04 g/mol
• Exact Mass: 857.25
• IUPAC Name: 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine
• SMILES: c1ccc2cc(-c3cccc4c3oc3cccc(-c5cc(-c6nc(-c7ccc8ccc9ccccc9c8c7)nc(-c7cccc8c7sc7ccccc78)n6)cc6ccccc56)c34)ccc2c1
• InChI: InChI=1S/C61H35N3OS/c1-2-14-39-32-41(30-26-36(39)12-1)46-19-9-22-50-56-48(20-11-24-54(56)65-57(46)50)53-35-43(33-40-15-4-6-17-45(40)53)60-62-59(42-31-29-38-28-27-37-13-3-5-16-44(37)52(38)34-42)63-61(64-60)51-23-10-21-49-47-18-7-8-25-55(47)66-58(49)51/h1-35H
• InChIKey: PLICMRISMVBCSZ-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.04
LogP ≤ 5	17.09
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-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine (CID 166743508) is 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine is c1ccc2cc(-c3cccc4c3oc3cccc(-c5cc(-c6nc(-c7ccc8ccc9ccccc9c8c7)nc(-c7cccc8c7sc7ccccc78)n6)cc6ccccc56)c34)ccc2c1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine?

The InChIKey is PLICMRISMVBCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N3OS/c1-2-14-39-32-41(30-26-36(39)12-1)46-19-9-22-50-56-48(20-11-24-54(56)65-57(46)50)53-35-43(33-40-15-4-6-17-45(40)53)60-62-59(42-31-29-38-28-27-37-13-3-5-16-44(37)52(38)34-42)63-61(64-60)51-23-10-21-49-47-18-7-8-25-55(47)66-58(49)51/h1-35H.

What are the key properties of 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine has a molecular weight of 858.04 g/mol, XLogP of 17.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine is sourced from PubChem (CID 166743508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).