CID 159728628

C17H56B2Y2-4 — CID 159728628

IUPAC—
SMILESC.C.C.C.C.C.CC.CC.CC.[B].[B].[CH2-]C.[CH3-].[CH3-].[CH3-].[Y].[Y]
InChIInChI=1S/3C2H6.C2H5.6CH4.3CH3.2B.2Y/c4*1-2;;;;;;;;;;;;;/h3*1-2H3;1H2,2H3;6*1H4;3*1H3;;;;/q;;;-1;;;;;;;3*-1;;;;
InChIKeyACDPDGKZNMPBSK-UHFFFAOYSA-N
MW460.07 g/mol
LogP8.32
Rot. Bonds

About CID 159728628

CID 159728628 (PubChem CID 159728628) has the molecular formula C17H56B2Y2-4 and a molecular weight of 460.07 g/mol.

Molecular Properties

Compound NameCID 159728628
PubChem CID159728628
Molecular FormulaC17H56B2Y2-4
Molecular Weight460.07 g/mol
Exact Mass460.27
IUPAC Name—
SMILESC.C.C.C.C.C.CC.CC.CC.[B].[B].[CH2-]C.[CH3-].[CH3-].[CH3-].[Y].[Y]
InChIInChI=1S/3C2H6.C2H5.6CH4.3CH3.2B.2Y/c4*1-2;;;;;;;;;;;;;/h3*1-2H3;1H2,2H3;6*1H4;3*1H3;;;;/q;;;-1;;;;;;;3*-1;;;;
InChIKeyACDPDGKZNMPBSK-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.07
LogP ≤ 58.32
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159728628?
The IUPAC name of CID 159728628 (CID 159728628) is not available.
What is the SMILES notation for CID 159728628?
The canonical SMILES for CID 159728628 is C.C.C.C.C.C.CC.CC.CC.[B].[B].[CH2-]C.[CH3-].[CH3-].[CH3-].[Y].[Y].
What is the InChIKey of CID 159728628?
The InChIKey is ACDPDGKZNMPBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H6.C2H5.6CH4.3CH3.2B.2Y/c4*1-2;;;;;;;;;;;;;/h3*1-2H3;1H2,2H3;6*1H4;3*1H3;;;;/q;;;-1;;;;;;;3*-1;;;;.
What are the key properties of CID 159728628?
CID 159728628 has a molecular weight of 460.07 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159728628 is sourced from PubChem (CID 159728628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).