CID 160944250

C25H63B3Y20-5 — CID 160944250

IUPAC—
SMILESC.C.C.C1CCCC1.C1CCCC1.C1CCCC1.CC.[B].[B].[B].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/3C5H10.C2H6.3CH4.5CH3.3B.20Y/c3*1-2-4-5-3-1;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*1-5H2;1-2H3;3*1H4;5*1H3;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;5*-1;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyMYMLWUMDHIBXER-UHFFFAOYSA-N
MW2174.33 g/mol
LogP9.85
Rot. Bonds

About CID 160944250

CID 160944250 (PubChem CID 160944250) has the molecular formula C25H63B3Y20-5 and a molecular weight of 2174.33 g/mol.

Molecular Properties

Compound NameCID 160944250
PubChem CID160944250
Molecular FormulaC25H63B3Y20-5
Molecular Weight2174.33 g/mol
Exact Mass2174.64
IUPAC Name—
SMILESC.C.C.C1CCCC1.C1CCCC1.C1CCCC1.CC.[B].[B].[B].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/3C5H10.C2H6.3CH4.5CH3.3B.20Y/c3*1-2-4-5-3-1;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*1-5H2;1-2H3;3*1H4;5*1H3;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;5*-1;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyMYMLWUMDHIBXER-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002174.33
LogP ≤ 59.85
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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Related Compounds

cyclohexane;cyclopentane;ethane;methane
CID 161306107
cyclobutane;ethane;methane
CID 159400168
cyclobutane;ethane;methane
CID 161109968
carbanide;ethane;methane;(yttrium)
CID 160676808
carbanide;ethane;methane;yttrium
CID 160591416
cyclopropane;ethane
CID 160958790
CID 159395993
CID 159395993
cyclopropane;ethane
CID 144519947
CID 159842804
CID 159842804
cyclobutane;ethane
CID 91611118
cyclobutane;cyclohexane;ethane
CID 159889841
cyclopropane;ethane
CID 143364855

Frequently Asked Questions

What is the IUPAC name of CID 160944250?
The IUPAC name of CID 160944250 (CID 160944250) is not available.
What is the SMILES notation for CID 160944250?
The canonical SMILES for CID 160944250 is C.C.C.C1CCCC1.C1CCCC1.C1CCCC1.CC.[B].[B].[B].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of CID 160944250?
The InChIKey is MYMLWUMDHIBXER-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H10.C2H6.3CH4.5CH3.3B.20Y/c3*1-2-4-5-3-1;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*1-5H2;1-2H3;3*1H4;5*1H3;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;5*-1;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 160944250?
CID 160944250 has a molecular weight of 2174.33 g/mol, XLogP of 9.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160944250 is sourced from PubChem (CID 160944250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).