3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane

C51H82O8Si2 — CID 140862922

IUPAC3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane
SMILESCCO[Si](CCCOCC(CC(CC(CC(CC(C)CC)c1ccccc1)c1ccc2c(c1)CC2)c1ccccc1)OCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C51H82O8Si2/c1-9-42(8)36-48(43-24-18-16-19-25-43)38-49(47-31-29-45-28-30-46(45)37-47)39-50(44-26-20-17-21-27-44)40-51(53-33-23-35-61(57-13-5,58-14-6)59-15-7)41-52-32-22-34-60(54-10-2,55-11-3)56-12-4/h16-21,24-27,29,31,37,42,48-51H,9-15,22-23,28,30,32-36,38-41H2,1-8H3
InChIKeyPZKOFJQHRLYUCR-UHFFFAOYSA-N
MW879.38 g/mol
LogP12.32
Rot. Bonds35

About 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane

3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane (PubChem CID 140862922) has the molecular formula C51H82O8Si2 and a molecular weight of 879.38 g/mol. Its IUPAC name is 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane.

Molecular Properties

Compound Name3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane
PubChem CID140862922
Molecular FormulaC51H82O8Si2
Molecular Weight879.38 g/mol
Exact Mass878.55
IUPAC Name3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane
SMILESCCO[Si](CCCOCC(CC(CC(CC(CC(C)CC)c1ccccc1)c1ccc2c(c1)CC2)c1ccccc1)OCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C51H82O8Si2/c1-9-42(8)36-48(43-24-18-16-19-25-43)38-49(47-31-29-45-28-30-46(45)37-47)39-50(44-26-20-17-21-27-44)40-51(53-33-23-35-61(57-13-5,58-14-6)59-15-7)41-52-32-22-34-60(54-10-2,55-11-3)56-12-4/h16-21,24-27,29,31,37,42,48-51H,9-15,22-23,28,30,32-36,38-41H2,1-8H3
InChIKeyPZKOFJQHRLYUCR-UHFFFAOYSA-N
XLogP12.32
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.38
LogP ≤ 512.32
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'}

Analyze 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid
CID 177263417
3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 171601669
2,3-bis(3-triethoxysilylpropoxy)propyl 2,2-dimethylbutanoate
CID 58695535
3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 170686978
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
1-(2-ethylhexoxy)-6-methyl-4-phenyloctan-2-ol
CID 130397650
triethoxy-[3-(3-triethoxysilylpropoxy)propyl]silane
CID 22616805
3-[1-[3-[dimethoxy(methyl)silyl]propoxy]propan-2-yloxy]propyl-dimethoxy-methylsilane;triethoxy-[3-[2-(3-triethoxysilylpropoxy)ethoxy]propyl]silane
CID 160651354
5-(1-bromo-3-methylpentyl)-2,3-dihydro-1H-indene
CID 114876125
1-pentoxyethylbenzene;hydrate
CID 174634303
triethoxy-[3-[2-(3-triethoxysilylpropoxy)ethoxy]propyl]silane
CID 90147860
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane?
The IUPAC name of 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane (CID 140862922) is 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane.
What is the SMILES notation for 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane?
The canonical SMILES for 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane is CCO[Si](CCCOCC(CC(CC(CC(CC(C)CC)c1ccccc1)c1ccc2c(c1)CC2)c1ccccc1)OCCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane?
The InChIKey is PZKOFJQHRLYUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82O8Si2/c1-9-42(8)36-48(43-24-18-16-19-25-43)38-49(47-31-29-45-28-30-46(45)37-47)39-50(44-26-20-17-21-27-44)40-51(53-33-23-35-61(57-13-5,58-14-6)59-15-7)41-52-32-22-34-60(54-10-2,55-11-3)56-12-4/h16-21,24-27,29,31,37,42,48-51H,9-15,22-23,28,30,32-36,38-41H2,1-8H3.
What are the key properties of 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane?
3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane has a molecular weight of 879.38 g/mol, XLogP of 12.32, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane is sourced from PubChem (CID 140862922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).