CID 158671646

C9H29BY18-6 — CID 158671646

IUPAC—
SMILESC.CC.[2H][B].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C2H6.CH4.6CH3.BH.18Y/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H3;1H4;6*1H3;1H;;;;;;;;;;;;;;;;;;/q;;6*-1;;;;;;;;;;;;;;;;;;;/i;;;;;;;;1D;;;;;;;;;;;;;;;;;;
InChIKeyHEXIMWRRGKVLPP-VUYAKUOBSA-N
MW1749.46 g/mol
LogP3.67
Rot. Bonds

About CID 158671646

CID 158671646 (PubChem CID 158671646) has the molecular formula C9H29BY18-6 and a molecular weight of 1749.46 g/mol.

Molecular Properties

Compound NameCID 158671646
PubChem CID158671646
Molecular FormulaC9H29BY18-6
Molecular Weight1749.46 g/mol
Exact Mass1749.55
IUPAC Name—
SMILESC.CC.[2H][B].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C2H6.CH4.6CH3.BH.18Y/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H3;1H4;6*1H3;1H;;;;;;;;;;;;;;;;;;/q;;6*-1;;;;;;;;;;;;;;;;;;;/i;;;;;;;;1D;;;;;;;;;;;;;;;;;;
InChIKeyHEXIMWRRGKVLPP-VUYAKUOBSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001749.46
LogP ≤ 53.67
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 158671646?
The IUPAC name of CID 158671646 (CID 158671646) is not available.
What is the SMILES notation for CID 158671646?
The canonical SMILES for CID 158671646 is C.CC.[2H][B].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of CID 158671646?
The InChIKey is HEXIMWRRGKVLPP-VUYAKUOBSA-N. The full InChI is InChI=1S/C2H6.CH4.6CH3.BH.18Y/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H3;1H4;6*1H3;1H;;;;;;;;;;;;;;;;;;/q;;6*-1;;;;;;;;;;;;;;;;;;;/i;;;;;;;;1D;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158671646?
CID 158671646 has a molecular weight of 1749.46 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158671646 is sourced from PubChem (CID 158671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).