CID 158049999

C25H40BF6O8Si2 — CID 158049999

IUPAC—
SMILESCO[Si](C)(O[Si](OC)(OC)C1CC2CC1CC2C(=O)OCCO)C1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.[B]
InChIInChI=1S/C25H40F6O8Si2.B/c1-35-40(4,20-11-14-7-16(20)9-18(14)13-23(34,24(26,27)28)25(29,30)31)39-41(36-2,37-3)21-12-15-8-17(21)10-19(15)22(33)38-6-5-32;/h14-21,32,34H,5-13H2,1-4H3;
InChIKeyDJRVNNQHIIJZFT-UHFFFAOYSA-N
MW649.56 g/mol
LogP4.19
Rot. Bonds12

About CID 158049999

CID 158049999 (PubChem CID 158049999) has the molecular formula C25H40BF6O8Si2 and a molecular weight of 649.56 g/mol.

Molecular Properties

Compound NameCID 158049999
PubChem CID158049999
Molecular FormulaC25H40BF6O8Si2
Molecular Weight649.56 g/mol
Exact Mass649.23
IUPAC Name—
SMILESCO[Si](C)(O[Si](OC)(OC)C1CC2CC1CC2C(=O)OCCO)C1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.[B]
InChIInChI=1S/C25H40F6O8Si2.B/c1-35-40(4,20-11-14-7-16(20)9-18(14)13-23(34,24(26,27)28)25(29,30)31)39-41(36-2,37-3)21-12-15-8-17(21)10-19(15)22(33)38-6-5-32;/h14-21,32,34H,5-13H2,1-4H3;
InChIKeyDJRVNNQHIIJZFT-UHFFFAOYSA-N
XLogP4.19
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 158049999 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

Tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21014921
Tert-butyl 6-[[[6-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-dimethoxysilyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21014922
Tert-butyl 5-[dimethoxy-[methoxy-methyl-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxysilyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 59017048
2-Hydroxyethyl 5-[dimethoxy-[methoxy-methyl-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxysilyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 59017052
Tert-butyl 6-[methoxy-[methoxy-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]-trimethoxysilyloxysilyl]oxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 59734869
Tert-butyl 5-[dimethoxy-[[methoxy-methyl-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxymethyl]silyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 60046167
2-Hydroxyethyl 5-[dimethoxy-[[methoxy-methyl-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxymethyl]silyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 60046168
[4,4,4-Trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
CID 87604850
[1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
CID 87604916
[1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 5-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
CID 87604929
[1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
CID 87605087
[1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
CID 87605177

Frequently Asked Questions

What is the IUPAC name of CID 158049999?
The IUPAC name of CID 158049999 (CID 158049999) is not available.
What is the SMILES notation for CID 158049999?
The canonical SMILES for CID 158049999 is CO[Si](C)(O[Si](OC)(OC)C1CC2CC1CC2C(=O)OCCO)C1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.[B].
What is the InChIKey of CID 158049999?
The InChIKey is DJRVNNQHIIJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F6O8Si2.B/c1-35-40(4,20-11-14-7-16(20)9-18(14)13-23(34,24(26,27)28)25(29,30)31)39-41(36-2,37-3)21-12-15-8-17(21)10-19(15)22(33)38-6-5-32;/h14-21,32,34H,5-13H2,1-4H3;.
What are the key properties of CID 158049999?
CID 158049999 has a molecular weight of 649.56 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158049999 is sourced from PubChem (CID 158049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).