[3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane

C27H25FSi — CID 71568888

IUPAC[3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane
SMILESCc1cccc(C(=C=Cc2ccccc2C#Cc2ccc(F)cc2)[Si](C)(C)C)c1
InChIInChI=1S/C27H25FSi/c1-21-8-7-11-25(20-21)27(29(2,3)4)19-16-24-10-6-5-9-23(24)15-12-22-13-17-26(28)18-14-22/h5-11,13-14,16-18,20H,1-4H3
InChIKeyPPSWWVCACGBACN-UHFFFAOYSA-N
MW396.58 g/mol
LogP7.11
Rot. Bonds3

About [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane

[3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane (PubChem CID 71568888) has the molecular formula C27H25FSi and a molecular weight of 396.58 g/mol. Its IUPAC name is [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane.

Molecular Properties

Compound Name[3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane
PubChem CID71568888
Molecular FormulaC27H25FSi
Molecular Weight396.58 g/mol
Exact Mass396.17
IUPAC Name[3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane
SMILESCc1cccc(C(=C=Cc2ccccc2C#Cc2ccc(F)cc2)[Si](C)(C)C)c1
InChIInChI=1S/C27H25FSi/c1-21-8-7-11-25(20-21)27(29(2,3)4)19-16-24-10-6-5-9-23(24)15-12-22-13-17-26(28)18-14-22/h5-11,13-14,16-18,20H,1-4H3
InChIKeyPPSWWVCACGBACN-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane?
The IUPAC name of [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane (CID 71568888) is [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane.
What is the SMILES notation for [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane?
The canonical SMILES for [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane is Cc1cccc(C(=C=Cc2ccccc2C#Cc2ccc(F)cc2)[Si](C)(C)C)c1.
What is the InChIKey of [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane?
The InChIKey is PPSWWVCACGBACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FSi/c1-21-8-7-11-25(20-21)27(29(2,3)4)19-16-24-10-6-5-9-23(24)15-12-22-13-17-26(28)18-14-22/h5-11,13-14,16-18,20H,1-4H3.
What are the key properties of [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane?
[3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane has a molecular weight of 396.58 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane is sourced from PubChem (CID 71568888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).