CID 139798019

C14H23BO2Sn — CID 139798019

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.C[Sn](C)c1ccccc1
InChIInChI=1S/C6H12BO2.C6H5.2CH3.Sn/c1-5(2)6(3,4)9-7-8-5;1-2-4-6-5-3-1;;;/h1-4H3;1-5H;2*1H3;
InChIKeyLOIFLIUWBZORMQ-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.77
Rot. Bonds1

About CID 139798019

CID 139798019 (PubChem CID 139798019) has the molecular formula C14H23BO2Sn and a molecular weight of 352.86 g/mol.

Molecular Properties

Compound NameCID 139798019
PubChem CID139798019
Molecular FormulaC14H23BO2Sn
Molecular Weight352.86 g/mol
Exact Mass354.08
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.C[Sn](C)c1ccccc1
InChIInChI=1S/C6H12BO2.C6H5.2CH3.Sn/c1-5(2)6(3,4)9-7-8-5;1-2-4-6-5-3-1;;;/h1-4H3;1-5H;2*1H3;
InChIKeyLOIFLIUWBZORMQ-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 CID 139798019?
The IUPAC name of CID 139798019 (CID 139798019) is not available.
What is the SMILES notation for CID 139798019?
The canonical SMILES for CID 139798019 is CC1(C)O[B]OC1(C)C.C[Sn](C)c1ccccc1.
What is the InChIKey of CID 139798019?
The InChIKey is LOIFLIUWBZORMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BO2.C6H5.2CH3.Sn/c1-5(2)6(3,4)9-7-8-5;1-2-4-6-5-3-1;;;/h1-4H3;1-5H;2*1H3;.
What are the key properties of CID 139798019?
CID 139798019 has a molecular weight of 352.86 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139798019 is sourced from PubChem (CID 139798019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).