2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine

C47H26N6S4 — CID 58233283

About 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine

2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine (PubChem CID 58233283) has the molecular formula C47H26N6S4 and a molecular weight of 803.04 g/mol. Its IUPAC name is 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine
• PubChem CID: 58233283
• Molecular Formula: C47H26N6S4
• Molecular Weight: 803.04 g/mol
• Exact Mass: 802.11
• IUPAC Name: 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine
• SMILES: c1csc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6cccs6)nc(-c6cccs6)n5)ccc3-4)nc(-c3cccs3)n2)c1
• InChI: InChI=1S/C47H26N6S4/c1-3-11-33-29(9-1)30-10-2-4-12-34(30)47(33)35-25-27(41-48-43(37-13-5-21-54-37)52-44(49-41)38-14-6-22-55-38)17-19-31(35)32-20-18-28(26-36(32)47)42-50-45(39-15-7-23-56-39)53-46(51-42)40-16-8-24-57-40/h1-26H
• InChIKey: PMMZVKPEOYDDTA-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 77.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.04
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine (CID 58233283) is 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine is c1csc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6cccs6)nc(-c6cccs6)n5)ccc3-4)nc(-c3cccs3)n2)c1.

What is the InChIKey of 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine?

The InChIKey is PMMZVKPEOYDDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N6S4/c1-3-11-33-29(9-1)30-10-2-4-12-34(30)47(33)35-25-27(41-48-43(37-13-5-21-54-37)52-44(49-41)38-14-6-22-55-38)17-19-31(35)32-20-18-28(26-36(32)47)42-50-45(39-15-7-23-56-39)53-46(51-42)40-16-8-24-57-40/h1-26H.

What are the key properties of 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine?

2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine has a molecular weight of 803.04 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7'-(4,6-dithiophen-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-dithiophen-2-yl-1,3,5-triazine is sourced from PubChem (CID 58233283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).