2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol

C36H32N2OS — CID 18668565

IUPAC2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCC(C)C(O)(c1cccc(-c2cccs2)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C36H32N2OS/c1-27(2)36(39,32-21-12-14-28(24-32)33-22-13-23-40-33)34-25-38(26-37-34)35(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-27,39H,1-2H3
InChIKeyOHEMEEXLIRJGNS-UHFFFAOYSA-N
MW540.73 g/mol
LogP8.34
Rot. Bonds8

About 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol

2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 18668565) has the molecular formula C36H32N2OS and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID18668565
Molecular FormulaC36H32N2OS
Molecular Weight540.73 g/mol
Exact Mass540.22
IUPAC Name2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCC(C)C(O)(c1cccc(-c2cccs2)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C36H32N2OS/c1-27(2)36(39,32-21-12-14-28(24-32)33-22-13-23-40-33)34-25-38(26-37-34)35(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-27,39H,1-2H3
InChIKeyOHEMEEXLIRJGNS-UHFFFAOYSA-N
XLogP8.34
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol?
The IUPAC name of 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol (CID 18668565) is 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol is CC(C)C(O)(c1cccc(-c2cccs2)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol?
The InChIKey is OHEMEEXLIRJGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2OS/c1-27(2)36(39,32-21-12-14-28(24-32)33-22-13-23-40-33)34-25-38(26-37-34)35(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-27,39H,1-2H3.
What are the key properties of 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol?
2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 540.73 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-thiophen-2-ylphenyl)-1-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 18668565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).