CID 174565519

C7H12B3Ru — CID 174565519

IUPAC—
SMILES[B][B][B]CC.[H]/[C-]=C\C=CC.[Ru+]
InChIInChI=1S/C5H7.C2H5B3.Ru/c1-3-5-4-2;1-2-4-5-3;/h1,3-5H,2H3;2H2,1H3;/q-1;;+1
InChIKeyQNLDUMDTOGBVES-UHFFFAOYSA-N
MW229.68 g/mol
LogP1.38
Rot. Bonds3

About CID 174565519

CID 174565519 (PubChem CID 174565519) has the molecular formula C7H12B3Ru and a molecular weight of 229.68 g/mol.

Molecular Properties

Compound NameCID 174565519
PubChem CID174565519
Molecular FormulaC7H12B3Ru
Molecular Weight229.68 g/mol
Exact Mass231.03
IUPAC Name—
SMILES[B][B][B]CC.[H]/[C-]=C\C=CC.[Ru+]
InChIInChI=1S/C5H7.C2H5B3.Ru/c1-3-5-4-2;1-2-4-5-3;/h1,3-5H,2H3;2H2,1H3;/q-1;;+1
InChIKeyQNLDUMDTOGBVES-UHFFFAOYSA-N
XLogP1.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174565519?
The IUPAC name of CID 174565519 (CID 174565519) is not available.
What is the SMILES notation for CID 174565519?
The canonical SMILES for CID 174565519 is [B][B][B]CC.[H]/[C-]=C\C=CC.[Ru+].
What is the InChIKey of CID 174565519?
The InChIKey is QNLDUMDTOGBVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7.C2H5B3.Ru/c1-3-5-4-2;1-2-4-5-3;/h1,3-5H,2H3;2H2,1H3;/q-1;;+1.
What are the key properties of CID 174565519?
CID 174565519 has a molecular weight of 229.68 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174565519 is sourced from PubChem (CID 174565519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).