2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane

C23H37BrSi — CID 141465745

IUPAC2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
SMILESCCCCCCc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)c1
InChIInChI=1S/C23H37BrSi/c1-8-9-10-11-12-21-13-14-22(23(24)17-21)15-16-25(18(2)3,19(4)5)20(6)7/h13-14,17-20H,8-12H2,1-7H3
InChIKeyXXUAOGFVNAIVPL-UHFFFAOYSA-N
MW421.54 g/mol
LogP8.14
Rot. Bonds8

About 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane

2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane (PubChem CID 141465745) has the molecular formula C23H37BrSi and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
PubChem CID141465745
Molecular FormulaC23H37BrSi
Molecular Weight421.54 g/mol
Exact Mass420.18
IUPAC Name2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
SMILESCCCCCCc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)c1
InChIInChI=1S/C23H37BrSi/c1-8-9-10-11-12-21-13-14-22(23(24)17-21)15-16-25(18(2)3,19(4)5)20(6)7/h13-14,17-20H,8-12H2,1-7H3
InChIKeyXXUAOGFVNAIVPL-UHFFFAOYSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 58.14
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-[5-decyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
CID 11489252
1,2-dibromo-4-hexylbenzene
CID 54422362
1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene
CID 101431383
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
9,10-dibromo-2,6-didecylanthracene
CID 141357715
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane
CID 160899368
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
2-bromo-1-[(Z)-2-(2-bromo-4-pentylphenyl)ethenyl]-4-pentylbenzene
CID 134887709
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
1-bromo-4-dodecylbenzene
CID 15120506

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane (CID 141465745) is 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane is CCCCCCc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is XXUAOGFVNAIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrSi/c1-8-9-10-11-12-21-13-14-22(23(24)17-21)15-16-25(18(2)3,19(4)5)20(6)7/h13-14,17-20H,8-12H2,1-7H3.
What are the key properties of 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane?
2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 421.54 g/mol, XLogP of 8.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 141465745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).