CID 174853529

C9H15B3 — CID 174853529

IUPAC—
SMILESC.[B][B][B]CC.c1ccccc1
InChIInChI=1S/C6H6.C2H5B3.CH4/c1-2-4-6-5-3-1;1-2-4-5-3;/h1-6H;2H2,1H3;1H4
InChIKeySCHBIDLCUGZEOJ-UHFFFAOYSA-N
MW155.66 g/mol
LogP2.15
Rot. Bonds2

About CID 174853529

CID 174853529 (PubChem CID 174853529) has the molecular formula C9H15B3 and a molecular weight of 155.66 g/mol.

Molecular Properties

Compound NameCID 174853529
PubChem CID174853529
Molecular FormulaC9H15B3
Molecular Weight155.66 g/mol
Exact Mass156.15
IUPAC Name—
SMILESC.[B][B][B]CC.c1ccccc1
InChIInChI=1S/C6H6.C2H5B3.CH4/c1-2-4-6-5-3-1;1-2-4-5-3;/h1-6H;2H2,1H3;1H4
InChIKeySCHBIDLCUGZEOJ-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.66
LogP ≤ 52.15
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 CID 174853529?
The IUPAC name of CID 174853529 (CID 174853529) is not available.
What is the SMILES notation for CID 174853529?
The canonical SMILES for CID 174853529 is C.[B][B][B]CC.c1ccccc1.
What is the InChIKey of CID 174853529?
The InChIKey is SCHBIDLCUGZEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H5B3.CH4/c1-2-4-6-5-3-1;1-2-4-5-3;/h1-6H;2H2,1H3;1H4.
What are the key properties of CID 174853529?
CID 174853529 has a molecular weight of 155.66 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174853529 is sourced from PubChem (CID 174853529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).