2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane

C33H42OSi — CID 101252048

IUPAC2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1ccc(C#Cc2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(OCCCCCC)c2)cc1
InChIInChI=1S/C33H42OSi/c1-9-11-12-13-21-34-33-24-31(19-18-30-16-14-29(10-2)15-17-30)23-32(25-33)20-22-35(26(3)4,27(5)6)28(7)8/h2,14-17,23-28H,9,11-13,21H2,1,3-8H3
InChIKeyQPBKULCWASREIE-UHFFFAOYSA-N
MW482.78 g/mol
LogP8.60
Rot. Bonds9

About 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane

2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 101252048) has the molecular formula C33H42OSi and a molecular weight of 482.78 g/mol. Its IUPAC name is 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID101252048
Molecular FormulaC33H42OSi
Molecular Weight482.78 g/mol
Exact Mass482.30
IUPAC Name2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1ccc(C#Cc2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(OCCCCCC)c2)cc1
InChIInChI=1S/C33H42OSi/c1-9-11-12-13-21-34-33-24-31(19-18-30-16-14-29(10-2)15-17-30)23-32(25-33)20-22-35(26(3)4,27(5)6)28(7)8/h2,14-17,23-28H,9,11-13,21H2,1,3-8H3
InChIKeyQPBKULCWASREIE-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane
CID 102493776
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 102318732
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
2-[4-[4-[5-(4-tert-butylphenyl)-2-[4-[2-(4-ethynyl-2,5-dihexadecoxyphenyl)ethynyl]phenyl]-3-[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]phenyl]phenyl]phenyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 101434271
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane
CID 15528898

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane (CID 101252048) is 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane is C#Cc1ccc(C#Cc2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(OCCCCCC)c2)cc1.
What is the InChIKey of 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is QPBKULCWASREIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42OSi/c1-9-11-12-13-21-34-33-24-31(19-18-30-16-14-29(10-2)15-17-30)23-32(25-33)20-22-35(26(3)4,27(5)6)28(7)8/h2,14-17,23-28H,9,11-13,21H2,1,3-8H3.
What are the key properties of 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane?
2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 482.78 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 101252048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).