[(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane

C22H37BSi — CID 10315212

IUPAC[(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane
SMILESC[C@H](CB1C2CCCC1CCC2)C[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H37BSi/c1-18(17-23-20-10-8-11-21(23)13-9-12-20)16-19(2)24(3,4)22-14-6-5-7-15-22/h5-7,14-15,18-21H,8-13,16-17H2,1-4H3/t18-,19-,20?,21?/m0/s1
InChIKeyCKLDTIKSURIVDD-IKJYFWGWSA-N
MW340.44 g/mol
LogP6.62
Rot. Bonds6

About [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane

[(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane (PubChem CID 10315212) has the molecular formula C22H37BSi and a molecular weight of 340.44 g/mol. Its IUPAC name is [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane
PubChem CID10315212
Molecular FormulaC22H37BSi
Molecular Weight340.44 g/mol
Exact Mass340.28
IUPAC Name[(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane
SMILESC[C@H](CB1C2CCCC1CCC2)C[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H37BSi/c1-18(17-23-20-10-8-11-21(23)13-9-12-20)16-19(2)24(3,4)22-14-6-5-7-15-22/h5-7,14-15,18-21H,8-13,16-17H2,1-4H3/t18-,19-,20?,21?/m0/s1
InChIKeyCKLDTIKSURIVDD-IKJYFWGWSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane?
The IUPAC name of [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane (CID 10315212) is [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane?
The canonical SMILES for [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane is C[C@H](CB1C2CCCC1CCC2)C[C@H](C)[Si](C)(C)c1ccccc1.
What is the InChIKey of [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane?
The InChIKey is CKLDTIKSURIVDD-IKJYFWGWSA-N. The full InChI is InChI=1S/C22H37BSi/c1-18(17-23-20-10-8-11-21(23)13-9-12-20)16-19(2)24(3,4)22-14-6-5-7-15-22/h5-7,14-15,18-21H,8-13,16-17H2,1-4H3/t18-,19-,20?,21?/m0/s1.
What are the key properties of [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane?
[(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane has a molecular weight of 340.44 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5-(9-borabicyclo[3.3.1]nonan-9-yl)-4-methylpentan-2-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 10315212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).