[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane

C30H40F2OSSi2 — CID 122399183

IUPAC[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O[Si](C)(C)C)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C30H40F2OSSi2/c1-35(2,3)22-14-13-15-25-20-21-26(23-25)24-29(33-36(4,5)6,27-16-9-7-10-17-27)30(31,32)34-28-18-11-8-12-19-28/h7-12,16-21,25-26H,13,15,23-24H2,1-6H3/t25-,26-,29?/m1/s1
InChIKeyIHDXYLIQUCXNBH-CRMLLVLTSA-N
MW542.88 g/mol
LogP9.36
Rot. Bonds10

About [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane

[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane (PubChem CID 122399183) has the molecular formula C30H40F2OSSi2 and a molecular weight of 542.88 g/mol. Its IUPAC name is [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
PubChem CID122399183
Molecular FormulaC30H40F2OSSi2
Molecular Weight542.88 g/mol
Exact Mass542.23
IUPAC Name[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O[Si](C)(C)C)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C30H40F2OSSi2/c1-35(2,3)22-14-13-15-25-20-21-26(23-25)24-29(33-36(4,5)6,27-16-9-7-10-17-27)30(31,32)34-28-18-11-8-12-19-28/h7-12,16-21,25-26H,13,15,23-24H2,1-6H3/t25-,26-,29?/m1/s1
InChIKeyIHDXYLIQUCXNBH-CRMLLVLTSA-N
XLogP9.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
The IUPAC name of [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane (CID 122399183) is [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane is C[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O[Si](C)(C)C)(c2ccccc2)C(F)(F)Sc2ccccc2)C1.
What is the InChIKey of [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
The InChIKey is IHDXYLIQUCXNBH-CRMLLVLTSA-N. The full InChI is InChI=1S/C30H40F2OSSi2/c1-35(2,3)22-14-13-15-25-20-21-26(23-25)24-29(33-36(4,5)6,27-16-9-7-10-17-27)30(31,32)34-28-18-11-8-12-19-28/h7-12,16-21,25-26H,13,15,23-24H2,1-6H3/t25-,26-,29?/m1/s1.
What are the key properties of [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane has a molecular weight of 542.88 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 122399183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).