1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol

C34H28F2N2OS — CID 18467054

IUPAC1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCc1c(C(O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2c(F)cc(F)cc12
InChIInChI=1S/C34H28F2N2OS/c1-23-29-19-27(35)20-30(36)33(29)40-32(23)31(39)18-17-28-21-38(22-37-28)34(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19-22,31,39H,17-18H2,1H3
InChIKeyPCOWJPMKSOVDTK-UHFFFAOYSA-N
MW550.67 g/mol
LogP8.19
Rot. Bonds8

About 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol

1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 18467054) has the molecular formula C34H28F2N2OS and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID18467054
Molecular FormulaC34H28F2N2OS
Molecular Weight550.67 g/mol
Exact Mass550.19
IUPAC Name1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCc1c(C(O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2c(F)cc(F)cc12
InChIInChI=1S/C34H28F2N2OS/c1-23-29-19-27(35)20-30(36)33(29)40-32(23)31(39)18-17-28-21-38(22-37-28)34(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19-22,31,39H,17-18H2,1H3
InChIKeyPCOWJPMKSOVDTK-UHFFFAOYSA-N
XLogP8.19
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 58.19
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-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The IUPAC name of 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol (CID 18467054) is 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol is Cc1c(C(O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2c(F)cc(F)cc12.
What is the InChIKey of 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The InChIKey is PCOWJPMKSOVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N2OS/c1-23-29-19-27(35)20-30(36)33(29)40-32(23)31(39)18-17-28-21-38(22-37-28)34(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19-22,31,39H,17-18H2,1H3.
What are the key properties of 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 550.67 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-difluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 18467054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).