2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine

C59H37N3OS — CID 167029862

About 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine

2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167029862) has the molecular formula C59H37N3OS and a molecular weight of 836.03 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine
• PubChem CID: 167029862
• Molecular Formula: C59H37N3OS
• Molecular Weight: 836.03 g/mol
• Exact Mass: 835.27
• IUPAC Name: 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3cccc4sc5ccccc5c34)NC(c3ccc4ccc(-c5cccc6oc7ccc(-c8ccc(-c9ccc%10ccccc%10c9)cc8)cc7c56)cc4c3)=N2)cc1
• InChI: InChI=1S/C59H37N3OS/c1-2-11-40(12-3-1)57-60-58(62-59(61-57)49-16-9-19-54-56(49)48-14-6-7-18-53(48)64-54)45-29-26-39-25-28-44(33-46(39)34-45)47-15-8-17-52-55(47)50-35-43(30-31-51(50)63-52)38-22-20-37(21-23-38)42-27-24-36-10-4-5-13-41(36)32-42/h1-35,59H,(H,60,61,62)
• InChIKey: XAYCZMCSNCGYTO-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.03
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine (CID 167029862) is 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4sc5ccccc5c34)NC(c3ccc4ccc(-c5cccc6oc7ccc(-c8ccc(-c9ccc%10ccccc%10c9)cc8)cc7c56)cc4c3)=N2)cc1.

What is the InChIKey of 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine?

The InChIKey is XAYCZMCSNCGYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3OS/c1-2-11-40(12-3-1)57-60-58(62-59(61-57)49-16-9-19-54-56(49)48-14-6-7-18-53(48)64-54)45-29-26-39-25-28-44(33-46(39)34-45)47-15-8-17-52-55(47)50-35-43(30-31-51(50)63-52)38-22-20-37(21-23-38)42-27-24-36-10-4-5-13-41(36)32-42/h1-35,59H,(H,60,61,62).

What are the key properties of 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine?

2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 836.03 g/mol, XLogP of 15.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-6-[7-[8-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).