2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol

C43H56N6O2+2 — CID 91279273

About 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol

2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol (PubChem CID 91279273) has the molecular formula C43H56N6O2+2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol
• PubChem CID: 91279273
• Molecular Formula: C43H56N6O2+2
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.45
• IUPAC Name: 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol
• SMILES: Cc1ccc(O)c([N+]2(C[N+]3(c4cc(C)ccc4O)N=c4cccc(C(C)(C)CC(C)(C)C)c4=N3)N=c3cccc(C(C)(C)CC(C)(C)C)c3=N2)c1
• InChI: InChI=1S/C43H54N6O2/c1-28-19-21-36(50)34(23-28)48(44-32-17-13-15-30(38(32)46-48)42(9,10)25-40(3,4)5)27-49(35-24-29(2)20-22-37(35)51)45-33-18-14-16-31(39(33)47-49)43(11,12)26-41(6,7)8/h13-24H,25-27H2,1-12H3/p+2
• InChIKey: HRDNURLVTROFER-UHFFFAOYSA-P
• XLogP: 7.98
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol?

The IUPAC name of 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol (CID 91279273) is 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol.

What is the SMILES notation for 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol?

The canonical SMILES for 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol is Cc1ccc(O)c([N+]2(C[N+]3(c4cc(C)ccc4O)N=c4cccc(C(C)(C)CC(C)(C)C)c4=N3)N=c3cccc(C(C)(C)CC(C)(C)C)c3=N2)c1.

What is the InChIKey of 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol?

The InChIKey is HRDNURLVTROFER-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H54N6O2/c1-28-19-21-36(50)34(23-28)48(44-32-17-13-15-30(38(32)46-48)42(9,10)25-40(3,4)5)27-49(35-24-29(2)20-22-37(35)51)45-33-18-14-16-31(39(33)47-49)43(11,12)26-41(6,7)8/h13-24H,25-27H2,1-12H3/p+2.

What are the key properties of 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol?

2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol has a molecular weight of 688.96 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2-hydroxy-5-methylphenyl)-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-4-methylphenol is sourced from PubChem (CID 91279273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).