[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate

C38H33F3N2O4S — CID 22285046

IUPAC[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1cc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C38H33F3N2O4S/c1-26(2)37(44,33-20-19-28-23-34(27(3)21-29(28)22-33)47-48(45,46)38(39,40)41)35-24-43(25-42-35)36(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26,44H,1-3H3
InChIKeyPPERUHKPZRSUTM-UHFFFAOYSA-N
MW670.75 g/mol
LogP8.31
Rot. Bonds9

About [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate

[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 22285046) has the molecular formula C38H33F3N2O4S and a molecular weight of 670.75 g/mol. Its IUPAC name is [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID22285046
Molecular FormulaC38H33F3N2O4S
Molecular Weight670.75 g/mol
Exact Mass670.21
IUPAC Name[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1cc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C38H33F3N2O4S/c1-26(2)37(44,33-20-19-28-23-34(27(3)21-29(28)22-33)47-48(45,46)38(39,40)41)35-24-43(25-42-35)36(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26,44H,1-3H3
InChIKeyPPERUHKPZRSUTM-UHFFFAOYSA-N
XLogP8.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate (CID 22285046) is [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate is Cc1cc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is PPERUHKPZRSUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2O4S/c1-26(2)37(44,33-20-19-28-23-34(27(3)21-29(28)22-33)47-48(45,46)38(39,40)41)35-24-43(25-42-35)36(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26,44H,1-3H3.
What are the key properties of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate?
[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 670.75 g/mol, XLogP of 8.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-3-methylnaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22285046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).