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

C38H33F3N2O4S — CID 87240560

IUPAC[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc12
InChIInChI=1S/C38H33F3N2O4S/c1-26(2)37(44,32-20-21-33-27(3)34(22-19-28(33)23-32)47-48(45,46)38(39,40)41)35-24-43(25-42-35)36(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-26,44H,1-3H3
InChIKeyLIKAEOSCXSQRJE-UHFFFAOYSA-N
MW670.75 g/mol
LogP8.31
Rot. Bonds9

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

[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 87240560) 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]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID87240560
Molecular FormulaC38H33F3N2O4S
Molecular Weight670.75 g/mol
Exact Mass670.21
IUPAC Name[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc12
InChIInChI=1S/C38H33F3N2O4S/c1-26(2)37(44,32-20-21-33-27(3)34(22-19-28(33)23-32)47-48(45,46)38(39,40)41)35-24-43(25-42-35)36(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-26,44H,1-3H3
InChIKeyLIKAEOSCXSQRJE-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'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate (CID 87240560) is [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc12.
What is the InChIKey of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LIKAEOSCXSQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2O4S/c1-26(2)37(44,32-20-21-33-27(3)34(22-19-28(33)23-32)47-48(45,46)38(39,40)41)35-24-43(25-42-35)36(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-26,44H,1-3H3.
What are the key properties of [6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate?
[6-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]-1-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]-1-methylnaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87240560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).