2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane

C54H78Br2O3Si — CID 10931070

IUPAC2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane
SMILESCCCCCCCCCCCCOc1cc(Br)cc(C#Cc2cc(C#Cc3cc(Br)cc(OCCCCCCCCCCCC)c3)cc(CCO[Si](C)(C)C(C)(C)C)c2)c1
InChIInChI=1S/C54H78Br2O3Si/c1-8-10-12-14-16-18-20-22-24-26-33-57-52-41-47(39-50(55)43-52)30-28-45-36-46(38-49(37-45)32-35-59-60(6,7)54(3,4)5)29-31-48-40-51(56)44-53(42-48)58-34-27-25-23-21-19-17-15-13-11-9-2/h36-44H,8-27,32-35H2,1-7H3
InChIKeyPEOKOXCRWOLBKF-UHFFFAOYSA-N
MW963.11 g/mol
LogP17.17
Rot. Bonds28

About 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane

2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 10931070) has the molecular formula C54H78Br2O3Si and a molecular weight of 963.11 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane
PubChem CID10931070
Molecular FormulaC54H78Br2O3Si
Molecular Weight963.11 g/mol
Exact Mass960.41
IUPAC Name2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane
SMILESCCCCCCCCCCCCOc1cc(Br)cc(C#Cc2cc(C#Cc3cc(Br)cc(OCCCCCCCCCCCC)c3)cc(CCO[Si](C)(C)C(C)(C)C)c2)c1
InChIInChI=1S/C54H78Br2O3Si/c1-8-10-12-14-16-18-20-22-24-26-33-57-52-41-47(39-50(55)43-52)30-28-45-36-46(38-49(37-45)32-35-59-60(6,7)54(3,4)5)29-31-48-40-51(56)44-53(42-48)58-34-27-25-23-21-19-17-15-13-11-9-2/h36-44H,8-27,32-35H2,1-7H3
InChIKeyPEOKOXCRWOLBKF-UHFFFAOYSA-N
XLogP17.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.11
LogP ≤ 517.17
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

dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 11115777
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
CID 176949233
tert-butyl-hexacosoxy-dimethylsilane
CID 6430213
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol
CID 155790029
3-bromo-5-octoxyaniline
CID 103588114
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-butyl-3,5-diheptoxybenzene
CID 91325989
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
tert-butyl-dimethyl-[2-(4-propoxyphenoxy)ethoxy]silane
CID 22032995

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane (CID 10931070) is 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane is CCCCCCCCCCCCOc1cc(Br)cc(C#Cc2cc(C#Cc3cc(Br)cc(OCCCCCCCCCCCC)c3)cc(CCO[Si](C)(C)C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is PEOKOXCRWOLBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78Br2O3Si/c1-8-10-12-14-16-18-20-22-24-26-33-57-52-41-47(39-50(55)43-52)30-28-45-36-46(38-49(37-45)32-35-59-60(6,7)54(3,4)5)29-31-48-40-51(56)44-53(42-48)58-34-27-25-23-21-19-17-15-13-11-9-2/h36-44H,8-27,32-35H2,1-7H3.
What are the key properties of 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane?
2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 963.11 g/mol, XLogP of 17.17, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10931070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).