[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane

C33H44O2SSi — CID 52915463

IUPAC[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane
SMILESCCCCS/C(=C(/C#Cc1ccc(OC)cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H44O2SSi/c1-10-11-23-36-33(29-16-20-32(35-9)21-17-29)30(15-12-28-13-18-31(34-8)19-14-28)22-24-37(25(2)3,26(4)5)27(6)7/h13-14,16-21,25-27H,10-11,23H2,1-9H3/b33-30-
InChIKeyQPBOTRIDBCSQPK-MEIHLTSWSA-N
MW532.87 g/mol
LogP9.22
Rot. Bonds10

About [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane

[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane (PubChem CID 52915463) has the molecular formula C33H44O2SSi and a molecular weight of 532.87 g/mol. Its IUPAC name is [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane
PubChem CID52915463
Molecular FormulaC33H44O2SSi
Molecular Weight532.87 g/mol
Exact Mass532.28
IUPAC Name[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane
SMILESCCCCS/C(=C(/C#Cc1ccc(OC)cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H44O2SSi/c1-10-11-23-36-33(29-16-20-32(35-9)21-17-29)30(15-12-28-13-18-31(34-8)19-14-28)22-24-37(25(2)3,26(4)5)27(6)7/h13-14,16-21,25-27H,10-11,23H2,1-9H3/b33-30-
InChIKeyQPBOTRIDBCSQPK-MEIHLTSWSA-N
XLogP9.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 11340101
4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline
CID 101419042
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
CID 15417782
2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 11167088
1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene
CID 102225390
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 10851921
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
1-(3-ethenylideneoct-1-ynyl)-4-methoxybenzene
CID 102323677

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane?
The IUPAC name of [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane (CID 52915463) is [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane.
What is the SMILES notation for [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane?
The canonical SMILES for [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane is CCCCS/C(=C(/C#Cc1ccc(OC)cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(OC)cc1.
What is the InChIKey of [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane?
The InChIKey is QPBOTRIDBCSQPK-MEIHLTSWSA-N. The full InChI is InChI=1S/C33H44O2SSi/c1-10-11-23-36-33(29-16-20-32(35-9)21-17-29)30(15-12-28-13-18-31(34-8)19-14-28)22-24-37(25(2)3,26(4)5)27(6)7/h13-14,16-21,25-27H,10-11,23H2,1-9H3/b33-30-.
What are the key properties of [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane?
[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane has a molecular weight of 532.87 g/mol, XLogP of 9.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 52915463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).