(2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane

C23H37BrSi — CID 150071441

IUPAC(2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane
SMILESC#Cc1c(CCCCCC)ccc([Si](C(C)C)(C(C)C)C(C)C)c1Br
InChIInChI=1S/C23H37BrSi/c1-9-11-12-13-14-20-15-16-22(23(24)21(20)10-2)25(17(3)4,18(5)6)19(7)8/h2,15-19H,9,11-14H2,1,3-8H3
InChIKeyDPJBRIJYJNRPLD-UHFFFAOYSA-N
MW421.54 g/mol
LogP7.44
Rot. Bonds9

About (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane

(2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane (PubChem CID 150071441) has the molecular formula C23H37BrSi and a molecular weight of 421.54 g/mol. Its IUPAC name is (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane.

Molecular Properties

Compound Name(2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane
PubChem CID150071441
Molecular FormulaC23H37BrSi
Molecular Weight421.54 g/mol
Exact Mass420.18
IUPAC Name(2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane
SMILESC#Cc1c(CCCCCC)ccc([Si](C(C)C)(C(C)C)C(C)C)c1Br
InChIInChI=1S/C23H37BrSi/c1-9-11-12-13-14-20-15-16-22(23(24)21(20)10-2)25(17(3)4,18(5)6)19(7)8/h2,15-19H,9,11-14H2,1,3-8H3
InChIKeyDPJBRIJYJNRPLD-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 57.44
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

1,2,3-tribromo-4-undecylbenzene
CID 22756063
1,2,3-tribromo-4-tetradecylbenzene
CID 22756067
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2-bromo-3-hexadecylphenol
CID 141212813
3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 102419504
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane?
The IUPAC name of (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane (CID 150071441) is (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane.
What is the SMILES notation for (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane?
The canonical SMILES for (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane is C#Cc1c(CCCCCC)ccc([Si](C(C)C)(C(C)C)C(C)C)c1Br.
What is the InChIKey of (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane?
The InChIKey is DPJBRIJYJNRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrSi/c1-9-11-12-13-14-20-15-16-22(23(24)21(20)10-2)25(17(3)4,18(5)6)19(7)8/h2,15-19H,9,11-14H2,1,3-8H3.
What are the key properties of (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane?
(2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane has a molecular weight of 421.54 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-ethynyl-4-hexylphenyl)-tri(propan-2-yl)silane is sourced from PubChem (CID 150071441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).