trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane

C34H52O8Si2 — CID 101394241

IUPACtrimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane
SMILESCO[Si](CCCOc1ccc(C23CC4CC(C2)CC(c2ccc(OCCC[Si](OC)(OC)OC)cc2)(C4)C3)cc1)(OC)OC
InChIInChI=1S/C34H52O8Si2/c1-35-43(36-2,37-3)19-7-17-41-31-13-9-29(10-14-31)33-22-27-21-28(23-33)25-34(24-27,26-33)30-11-15-32(16-12-30)42-18-8-20-44(38-4,39-5)40-6/h9-16,27-28H,7-8,17-26H2,1-6H3
InChIKeyHKKVPYYKOWEDDR-UHFFFAOYSA-N
MW644.95 g/mol
LogP6.77
Rot. Bonds18

About trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane

trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane (PubChem CID 101394241) has the molecular formula C34H52O8Si2 and a molecular weight of 644.95 g/mol. Its IUPAC name is trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane.

Molecular Properties

Compound Nametrimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane
PubChem CID101394241
Molecular FormulaC34H52O8Si2
Molecular Weight644.95 g/mol
Exact Mass644.32
IUPAC Nametrimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane
SMILESCO[Si](CCCOc1ccc(C23CC4CC(C2)CC(c2ccc(OCCC[Si](OC)(OC)OC)cc2)(C4)C3)cc1)(OC)OC
InChIInChI=1S/C34H52O8Si2/c1-35-43(36-2,37-3)19-7-17-41-31-13-9-29(10-14-31)33-22-27-21-28(23-33)25-34(24-27,26-33)30-11-15-32(16-12-30)42-18-8-20-44(38-4,39-5)40-6/h9-16,27-28H,7-8,17-26H2,1-6H3
InChIKeyHKKVPYYKOWEDDR-UHFFFAOYSA-N
XLogP6.77
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.95
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane?
The IUPAC name of trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane (CID 101394241) is trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane.
What is the SMILES notation for trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane?
The canonical SMILES for trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane is CO[Si](CCCOc1ccc(C23CC4CC(C2)CC(c2ccc(OCCC[Si](OC)(OC)OC)cc2)(C4)C3)cc1)(OC)OC.
What is the InChIKey of trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane?
The InChIKey is HKKVPYYKOWEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O8Si2/c1-35-43(36-2,37-3)19-7-17-41-31-13-9-29(10-14-31)33-22-27-21-28(23-33)25-34(24-27,26-33)30-11-15-32(16-12-30)42-18-8-20-44(38-4,39-5)40-6/h9-16,27-28H,7-8,17-26H2,1-6H3.
What are the key properties of trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane?
trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane has a molecular weight of 644.95 g/mol, XLogP of 6.77, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane is sourced from PubChem (CID 101394241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).