CID 169430135

C12H22B — CID 169430135

IUPAC—
SMILESCC.CC(C)C.[B].c1ccccc1
InChIInChI=1S/C6H6.C4H10.C2H6.B/c1-2-4-6-5-3-1;1-4(2)3;1-2;/h1-6H;4H,1-3H3;1-2H3;
InChIKeySFHIZZMJQMFIKO-UHFFFAOYSA-N
MW177.12 g/mol
LogP3.99
Rot. Bonds

About CID 169430135

CID 169430135 (PubChem CID 169430135) has the molecular formula C12H22B and a molecular weight of 177.12 g/mol.

Molecular Properties

Compound NameCID 169430135
PubChem CID169430135
Molecular FormulaC12H22B
Molecular Weight177.12 g/mol
Exact Mass177.18
IUPAC Name—
SMILESCC.CC(C)C.[B].c1ccccc1
InChIInChI=1S/C6H6.C4H10.C2H6.B/c1-2-4-6-5-3-1;1-4(2)3;1-2;/h1-6H;4H,1-3H3;1-2H3;
InChIKeySFHIZZMJQMFIKO-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 169430135 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

CID 159756489
CID 159756489
benzene;bis(2-methylpropane)
CID 158864478
benzene;2,3-dimethylbutane;ethane
CID 159807591
ethane;tetrakis(2-methylpropane)
CID 160890290
benzene;ethane
CID 175503526
benzene;ethane
CID 18504552
benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
ethane;bis(2-methylpropane);bis(pyridine)
CID 161330339
CID 159310434
CID 159310434
ethane;methane;bis(2-methylpropane)
CID 169426228
ethane;methane;bis(2-methylpropane)
CID 142279596
ethane;methane;2-methylpropane
CID 161431647

Frequently Asked Questions

What is the IUPAC name of CID 169430135?
The IUPAC name of CID 169430135 (CID 169430135) is not available.
What is the SMILES notation for CID 169430135?
The canonical SMILES for CID 169430135 is CC.CC(C)C.[B].c1ccccc1.
What is the InChIKey of CID 169430135?
The InChIKey is SFHIZZMJQMFIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H10.C2H6.B/c1-2-4-6-5-3-1;1-4(2)3;1-2;/h1-6H;4H,1-3H3;1-2H3;.
What are the key properties of CID 169430135?
CID 169430135 has a molecular weight of 177.12 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169430135 is sourced from PubChem (CID 169430135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).