1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol

C33H27FN2OS — CID 18466999

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESOC(CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C33H27FN2OS/c34-28-17-16-24-20-32(38-31(24)21-28)30(37)19-18-29-22-36(23-35-29)33(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-17,20-23,30,37H,18-19H2
InChIKeyMWUHTTKGTZXXLO-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.74
Rot. Bonds8

About 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol

1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 18466999) has the molecular formula C33H27FN2OS and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID18466999
Molecular FormulaC33H27FN2OS
Molecular Weight518.66 g/mol
Exact Mass518.18
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESOC(CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C33H27FN2OS/c34-28-17-16-24-20-32(38-31(24)21-28)30(37)19-18-29-22-36(23-35-29)33(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-17,20-23,30,37H,18-19H2
InChIKeyMWUHTTKGTZXXLO-UHFFFAOYSA-N
XLogP7.74
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.74
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 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol (CID 18466999) is 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol is OC(CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The InChIKey is MWUHTTKGTZXXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2OS/c34-28-17-16-24-20-32(38-31(24)21-28)30(37)19-18-29-22-36(23-35-29)33(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-17,20-23,30,37H,18-19H2.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 518.66 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 18466999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).