2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane

C43H65BrSi — CID 10747186

IUPAC2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#C[Si](C)(C)C)cc2CCCCCC)c(CCCCCC)cc1Br
InChIInChI=1S/C43H65BrSi/c1-8-12-16-20-24-36-33-41(30-31-45(5,6)7)37(25-21-17-13-9-2)32-39(36)28-29-40-34-42(27-23-19-15-11-4)43(44)35-38(40)26-22-18-14-10-3/h32-35H,8-27H2,1-7H3
InChIKeyAKMOOYGSOHYCMG-UHFFFAOYSA-N
MW689.98 g/mol
LogP13.57
Rot. Bonds20

About 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane

2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane (PubChem CID 10747186) has the molecular formula C43H65BrSi and a molecular weight of 689.98 g/mol. Its IUPAC name is 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
PubChem CID10747186
Molecular FormulaC43H65BrSi
Molecular Weight689.98 g/mol
Exact Mass688.40
IUPAC Name2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#C[Si](C)(C)C)cc2CCCCCC)c(CCCCCC)cc1Br
InChIInChI=1S/C43H65BrSi/c1-8-12-16-20-24-36-33-41(30-31-45(5,6)7)37(25-21-17-13-9-2)32-39(36)28-29-40-34-42(27-23-19-15-11-4)43(44)35-38(40)26-22-18-14-10-3/h32-35H,8-27H2,1-7H3
InChIKeyAKMOOYGSOHYCMG-UHFFFAOYSA-N
XLogP13.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.98
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10372779
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
CID 118039414
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060
2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane
CID 132918194
(4-bromo-3-hexylphenyl)-trimethylsilane
CID 59243947
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10844153
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane (CID 10747186) is 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane is CCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#C[Si](C)(C)C)cc2CCCCCC)c(CCCCCC)cc1Br.
What is the InChIKey of 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane?
The InChIKey is AKMOOYGSOHYCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65BrSi/c1-8-12-16-20-24-36-33-41(30-31-45(5,6)7)37(25-21-17-13-9-2)32-39(36)28-29-40-34-42(27-23-19-15-11-4)43(44)35-38(40)26-22-18-14-10-3/h32-35H,8-27H2,1-7H3.
What are the key properties of 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane?
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane has a molecular weight of 689.98 g/mol, XLogP of 13.57, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 10747186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).