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

C37H31F3N2O4S — CID 139909944

IUPAC[1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(CO)C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C37H31F3N2O4S/c1-26(24-43)34(35-31-20-12-11-13-27(31)21-22-33(35)46-47(44,45)37(38,39)40)32-23-42(25-41-32)36(28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-23,25-26,34,43H,24H2,1H3
InChIKeyXZWBRKAWQHVXLD-UHFFFAOYSA-N
MW656.73 g/mol
LogP7.87
Rot. Bonds10

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

[1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 139909944) has the molecular formula C37H31F3N2O4S and a molecular weight of 656.73 g/mol. Its IUPAC name is [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID139909944
Molecular FormulaC37H31F3N2O4S
Molecular Weight656.73 g/mol
Exact Mass656.20
IUPAC Name[1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(CO)C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C37H31F3N2O4S/c1-26(24-43)34(35-31-20-12-11-13-27(31)21-22-33(35)46-47(44,45)37(38,39)40)32-23-42(25-41-32)36(28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-23,25-26,34,43H,24H2,1H3
InChIKeyXZWBRKAWQHVXLD-UHFFFAOYSA-N
XLogP7.87
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.87
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 [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 139909944) is [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate is CC(CO)C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is XZWBRKAWQHVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O4S/c1-26(24-43)34(35-31-20-12-11-13-27(31)21-22-33(35)46-47(44,45)37(38,39)40)32-23-42(25-41-32)36(28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-23,25-26,34,43H,24H2,1H3.
What are the key properties of [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 656.73 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139909944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).