[4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane

C33H41BrO3Si — CID 22164963

IUPAC[4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane
SMILESCOc1cc(C#CCCCCCCCBr)cc(OC)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H41BrO3Si/c1-33(2,3)38(28-20-14-11-15-21-28,29-22-16-12-17-23-29)37-32-30(35-4)25-27(26-31(32)36-5)19-13-9-7-6-8-10-18-24-34/h11-12,14-17,20-23,25-26H,6-10,18,24H2,1-5H3
InChIKeyOBAWXAAJTCEZAG-UHFFFAOYSA-N
MW593.68 g/mol
LogP7.73
Rot. Bonds12

About [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane

[4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane (PubChem CID 22164963) has the molecular formula C33H41BrO3Si and a molecular weight of 593.68 g/mol. Its IUPAC name is [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane
PubChem CID22164963
Molecular FormulaC33H41BrO3Si
Molecular Weight593.68 g/mol
Exact Mass592.20
IUPAC Name[4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane
SMILESCOc1cc(C#CCCCCCCCBr)cc(OC)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H41BrO3Si/c1-33(2,3)38(28-20-14-11-15-21-28,29-22-16-12-17-23-29)37-32-30(35-4)25-27(26-31(32)36-5)19-13-9-7-6-8-10-18-24-34/h11-12,14-17,20-23,25-26H,6-10,18,24H2,1-5H3
InChIKeyOBAWXAAJTCEZAG-UHFFFAOYSA-N
XLogP7.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[8-(4-methoxyphenyl)oct-7-ynoxy]-diphenylsilane
CID 10412453
6-bromohex-1-ynylbenzene
CID 10728550
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethoxyphenyl]-2-cyclohexylacetic acid
CID 162745436
[5-[(E)-2-(3-bromo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-diphenylsilane
CID 11635755
tert-butyl-diphenyl-tetradec-8-ynoxysilane
CID 90132306
bromo-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methyl]-phosphanylphosphane;ethane
CID 91177193
4-[tert-butyl(diphenyl)silyl]oxy-3-methoxybenzaldehyde
CID 11395179
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
tert-butyl-diphenyl-(5-pyridin-2-ylpent-4-ynoxy)silane
CID 11825519

Frequently Asked Questions

What is the IUPAC name of [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane (CID 22164963) is [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane is COc1cc(C#CCCCCCCCBr)cc(OC)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane?
The InChIKey is OBAWXAAJTCEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrO3Si/c1-33(2,3)38(28-20-14-11-15-21-28,29-22-16-12-17-23-29)37-32-30(35-4)25-27(26-31(32)36-5)19-13-9-7-6-8-10-18-24-34/h11-12,14-17,20-23,25-26H,6-10,18,24H2,1-5H3.
What are the key properties of [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane?
[4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane has a molecular weight of 593.68 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-bromonon-1-ynyl)-2,6-dimethoxyphenoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 22164963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).