[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid

C40H35F3N4O6S — CID 162621363

About [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid

[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid (PubChem CID 162621363) has the molecular formula C40H35F3N4O6S and a molecular weight of 756.80 g/mol. Its IUPAC name is [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid.

Molecular Properties

• Compound Name: [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid
• PubChem CID: 162621363
• Molecular Formula: C40H35F3N4O6S
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.22
• IUPAC Name: [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid
• SMILES: CC(C)CC(O)(c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.N=C=O.N=C=O
• InChI: InChI=1S/C38H33F3N2O4S.2CHNO/c1-27(2)24-36(44,33-20-18-29-23-34(21-19-28(29)22-33)47-48(45,46)38(39,40)41)35-25-43(26-42-35)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;2*2-1-3/h3-23,25-27,44H,24H2,1-2H3;2*2H
• InChIKey: PAIVPTLTTVHKNQ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 163.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid?

The IUPAC name of [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid (CID 162621363) is [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid.

What is the SMILES notation for [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid?

The canonical SMILES for [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid is CC(C)CC(O)(c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.N=C=O.N=C=O.

What is the InChIKey of [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid?

The InChIKey is PAIVPTLTTVHKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2O4S.2CHNO/c1-27(2)24-36(44,33-20-18-29-23-34(21-19-28(29)22-33)47-48(45,46)38(39,40)41)35-25-43(26-42-35)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;2*2-1-3/h3-23,25-27,44H,24H2,1-2H3;2*2H.

What are the key properties of [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid?

[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid has a molecular weight of 756.80 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate;isocyanic acid is sourced from PubChem (CID 162621363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).