2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene

C39H59FO3Si — CID 174391198

IUPAC2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene
SMILESCCCCCCCCCCC1(OCC)CCCC[Si]1(OCC)OCC.FC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C21H44O3Si.C18H15F/c1-5-9-10-11-12-13-14-15-18-21(22-6-2)19-16-17-20-25(21,23-7-3)24-8-4;19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h5-20H2,1-4H3;1-2,4-5,8-11,18H,3,6-7H2
InChIKeyXUKNFNPGWHEVBD-UHFFFAOYSA-N
MW622.98 g/mol
LogP11.87
Rot. Bonds15

About 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene

2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene (PubChem CID 174391198) has the molecular formula C39H59FO3Si and a molecular weight of 622.98 g/mol. Its IUPAC name is 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene
PubChem CID174391198
Molecular FormulaC39H59FO3Si
Molecular Weight622.98 g/mol
Exact Mass622.42
IUPAC Name2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene
SMILESCCCCCCCCCCC1(OCC)CCCC[Si]1(OCC)OCC.FC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C21H44O3Si.C18H15F/c1-5-9-10-11-12-13-14-15-18-21(22-6-2)19-16-17-20-25(21,23-7-3)24-8-4;19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h5-20H2,1-4H3;1-2,4-5,8-11,18H,3,6-7H2
InChIKeyXUKNFNPGWHEVBD-UHFFFAOYSA-N
XLogP11.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.98
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenanthrene;1,1,2-triethoxy-2-ethylsilinane
CID 174932363
toluene;1,1,2-triethoxy-2-ethylsilinane
CID 174816258
dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174870253
CID 174564853
CID 174564853
1-butyl-1,2,3,4-tetrahydrochrysene;furan
CID 174895423
CID 174744465
CID 174744465
1,2-difluoro-1,2,3,4-tetrahydrochrysene
CID 174852608
azane;1-(4-ethylnaphthalen-1-yl)-1,2,3,4-tetrahydrochrysene;hydrochloride
CID 175285254
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene
CID 174915902
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424

Frequently Asked Questions

What is the IUPAC name of 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene (CID 174391198) is 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene is CCCCCCCCCCC1(OCC)CCCC[Si]1(OCC)OCC.FC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene?
The InChIKey is XUKNFNPGWHEVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3Si.C18H15F/c1-5-9-10-11-12-13-14-15-18-21(22-6-2)19-16-17-20-25(21,23-7-3)24-8-4;19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h5-20H2,1-4H3;1-2,4-5,8-11,18H,3,6-7H2.
What are the key properties of 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene?
2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene has a molecular weight of 622.98 g/mol, XLogP of 11.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1,1,2-triethoxysilinane;1-fluoro-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174391198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).