1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane

C36H24N12OS2 — CID 141316683

About 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane

1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane (PubChem CID 141316683) has the molecular formula C36H24N12OS2 and a molecular weight of 704.81 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane
• PubChem CID: 141316683
• Molecular Formula: C36H24N12OS2
• Molecular Weight: 704.81 g/mol
• Exact Mass: 704.16
• IUPAC Name: 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane
• SMILES: c1ccc2c(S(c3ncc4[nH]cnc4n3)(c3nc4ccccc4[nH]3)(c3nc4ccccc4o3)(c3nccs3)c3cccc4n[nH]nc34)[nH]cc2c1
• InChI: InChI=1S/C36H24N12OS2/c1-2-9-22-21(8-1)18-38-32(22)51(36-37-16-17-50-36,29-15-7-13-26-30(29)47-48-46-26,33-39-19-27-31(45-33)41-20-40-27,34-42-23-10-3-4-11-24(23)43-34)35-44-25-12-5-6-14-28(25)49-35/h1-20,38H,(H,42,43)(H,46,47,48)(H,39,40,41,45)
• InChIKey: XRIPOUKRWXXDKY-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 179.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.81
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane?

The IUPAC name of 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane (CID 141316683) is 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane.

What is the SMILES notation for 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane?

The canonical SMILES for 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane is c1ccc2c(S(c3ncc4[nH]cnc4n3)(c3nc4ccccc4[nH]3)(c3nc4ccccc4o3)(c3nccs3)c3cccc4n[nH]nc34)[nH]cc2c1.

What is the InChIKey of 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane?

The InChIKey is XRIPOUKRWXXDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N12OS2/c1-2-9-22-21(8-1)18-38-32(22)51(36-37-16-17-50-36,29-15-7-13-26-30(29)47-48-46-26,33-39-19-27-31(45-33)41-20-40-27,34-42-23-10-3-4-11-24(23)43-34)35-44-25-12-5-6-14-28(25)49-35/h1-20,38H,(H,42,43)(H,46,47,48)(H,39,40,41,45).

What are the key properties of 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane?

1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane has a molecular weight of 704.81 g/mol, XLogP of 8.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-λ6-sulfane is sourced from PubChem (CID 141316683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).