Bisoctrizole

C₄₁H₅₀N₆O₂ — CID 3571576

About Bisoctrizole

Bisoctrizole (PubChem CID 3571576) has the molecular formula C₄₁H₅₀N₆O₂ and a molecular weight of 658.89 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: Bisoctrizole
• PubChem CID: 3571576
• Molecular Formula: C₄₁H₅₀N₆O₂
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.40
• IUPAC Name: 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
• InChI: InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
• InChIKey: FQUNFJULCYSSOP-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Bisoctrizole?

The IUPAC name of Bisoctrizole (CID 3571576) is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for Bisoctrizole?

The canonical SMILES for Bisoctrizole is CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.

What is the InChIKey of Bisoctrizole?

The InChIKey is FQUNFJULCYSSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3.

What are the key properties of Bisoctrizole?

Bisoctrizole has a molecular weight of 658.89 g/mol, XLogP of 9.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bisoctrizole is sourced from PubChem (CID 3571576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3571576 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3031 — approved-drug record (CC BY-SA 4.0)

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