[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane

C30H41BrO2Si — CID 174144865

IUPAC[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane
SMILESCCCC[Si](C)(C)c1cc(-c2ccccc2Br)c(OCOC)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H41BrO2Si/c1-5-6-11-34(3,4)24-15-26(25-9-7-8-10-28(25)31)29(33-20-32-2)27(16-24)30-17-21-12-22(18-30)14-23(13-21)19-30/h7-10,15-16,21-23H,5-6,11-14,17-20H2,1-4H3
InChIKeyWPLZRVGEKISPLJ-UHFFFAOYSA-N
MW541.65 g/mol
LogP8.28
Rot. Bonds9

About [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane

[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane (PubChem CID 174144865) has the molecular formula C30H41BrO2Si and a molecular weight of 541.65 g/mol. Its IUPAC name is [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane.

Molecular Properties

Compound Name[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane
PubChem CID174144865
Molecular FormulaC30H41BrO2Si
Molecular Weight541.65 g/mol
Exact Mass540.21
IUPAC Name[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane
SMILESCCCC[Si](C)(C)c1cc(-c2ccccc2Br)c(OCOC)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H41BrO2Si/c1-5-6-11-34(3,4)24-15-26(25-9-7-8-10-28(25)31)29(33-20-32-2)27(16-24)30-17-21-12-22(18-30)14-23(13-21)19-30/h7-10,15-16,21-23H,5-6,11-14,17-20H2,1-4H3
InChIKeyWPLZRVGEKISPLJ-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane?
The IUPAC name of [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane (CID 174144865) is [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane.
What is the SMILES notation for [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane?
The canonical SMILES for [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane is CCCC[Si](C)(C)c1cc(-c2ccccc2Br)c(OCOC)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane?
The InChIKey is WPLZRVGEKISPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrO2Si/c1-5-6-11-34(3,4)24-15-26(25-9-7-8-10-28(25)31)29(33-20-32-2)27(16-24)30-17-21-12-22(18-30)14-23(13-21)19-30/h7-10,15-16,21-23H,5-6,11-14,17-20H2,1-4H3.
What are the key properties of [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane?
[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane has a molecular weight of 541.65 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane is sourced from PubChem (CID 174144865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).