CID 160794059

C60H161B3Br3K3NaO18 — CID 160794059

IUPAC—
SMILESBr.CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(C)(C)[O-].CC=CC.CC=CC.CC=O.CC=O.CCBr.CCBr.CCC.CCCC.CCO.CCOC.CO.CO.COC(C)=O.O=CO[O-].[B].[H-].[H-].[K+].[K+].[K+].[Na+]
InChIInChI=1S/C4H9O.C4H10.2C4H8.C3H6O2.C3H8O.C3H8.2C2H5Br.C2H4O2.C2H6O.2C2H4O.9C2H6.2CH5BO2.CH2O3.2CH4O.B.BrH.3K.Na.2H/c1-4(2,3)5;3*1-3-4-2;1-3(4)5-2;1-3-4-2;1-3-2;2*1-2-3;1-2(3)4;3*1-2-3;9*1-2;2*1-2(3)4;2-1-4-3;2*1-2;;;;;;;;/h1-3H3;3-4H2,1-2H3;2*3-4H,1-2H3;1-2H3;3H2,1-2H3;3H2,1-2H3;2*2H2,1H3;1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3;9*1-2H3;2*3-4H,1H3;1,3H;2*2H,1H3;;1H;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*+1;2*-1/p-1
InChIKeyAEHMDNYNMOTFTR-UHFFFAOYSA-M
MW1583.36 g/mol
LogP4.17
Rot. Bonds3

About CID 160794059

CID 160794059 (PubChem CID 160794059) has the molecular formula C60H161B3Br3K3NaO18 and a molecular weight of 1583.36 g/mol.

Molecular Properties

Compound NameCID 160794059
PubChem CID160794059
Molecular FormulaC60H161B3Br3K3NaO18
Molecular Weight1583.36 g/mol
Exact Mass1579.83
IUPAC Name—
SMILESBr.CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(C)(C)[O-].CC=CC.CC=CC.CC=O.CC=O.CCBr.CCBr.CCC.CCCC.CCO.CCOC.CO.CO.COC(C)=O.O=CO[O-].[B].[H-].[H-].[K+].[K+].[K+].[Na+]
InChIInChI=1S/C4H9O.C4H10.2C4H8.C3H6O2.C3H8O.C3H8.2C2H5Br.C2H4O2.C2H6O.2C2H4O.9C2H6.2CH5BO2.CH2O3.2CH4O.B.BrH.3K.Na.2H/c1-4(2,3)5;3*1-3-4-2;1-3(4)5-2;1-3-4-2;1-3-2;2*1-2-3;1-2(3)4;3*1-2-3;9*1-2;2*1-2(3)4;2-1-4-3;2*1-2;;;;;;;;/h1-3H3;3-4H2,1-2H3;2*3-4H,1-2H3;1-2H3;3H2,1-2H3;3H2,1-2H3;2*2H2,1H3;1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3;9*1-2H3;2*3-4H,1H3;1,3H;2*2H,1H3;;1H;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*+1;2*-1/p-1
InChIKeyAEHMDNYNMOTFTR-UHFFFAOYSA-M
XLogP4.17
TPSA321.00 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.36
LogP ≤ 54.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide
CID 159749469
CID 162077322
CID 162077322
potassium;sodium;acetaldehyde;acetic acid;butane;bis(but-2-ene);but-2-yne;1,1-difluoro-1-methoxyethane;ethane;hydrogen peroxide;methanol;methyl acetate;methylboronic acid;2-methylbut-3-yn-2-ol;O-methyl ethanethioate;2-methylpropan-2-olate;propane;prop-1-yne;hydroxide
CID 159441590
CID 160907890
CID 160907890
CID 159460612
CID 159460612
CID 164988510
CID 164988510
acetic acid;1,1-difluoro-1-methoxyethane;ethane;methanol;methyl acetate;methylboronic acid;O-methyl ethanethioate
CID 158722861
acetaldehyde;methane;methyl acetate
CID 157361598
potassium;acetaldehyde;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;butane;but-2-ene;methane;2-methylpropan-2-olate;propane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 161317837
acetaldehyde;acetic acid;ethyl acetate
CID 158728597
acetaldehyde;acetamide;acetic acid;bromomethane;butane;chloromethane;N,N-dimethylethanamine;2,2-dimethylpropane;ethane;ethanol;fluoromethane;iodomethane;methane;methyl acetate;methylcyclopropane;2-methylpropane;nitromethane;pentane;propane;1,1,1-trifluoroethane
CID 158743600
acetaldehyde;ethanol;methanol
CID 159165678

Frequently Asked Questions

What is the IUPAC name of CID 160794059?
The IUPAC name of CID 160794059 (CID 160794059) is not available.
What is the SMILES notation for CID 160794059?
The canonical SMILES for CID 160794059 is Br.CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(C)(C)[O-].CC=CC.CC=CC.CC=O.CC=O.CCBr.CCBr.CCC.CCCC.CCO.CCOC.CO.CO.COC(C)=O.O=CO[O-].[B].[H-].[H-].[K+].[K+].[K+].[Na+].
What is the InChIKey of CID 160794059?
The InChIKey is AEHMDNYNMOTFTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9O.C4H10.2C4H8.C3H6O2.C3H8O.C3H8.2C2H5Br.C2H4O2.C2H6O.2C2H4O.9C2H6.2CH5BO2.CH2O3.2CH4O.B.BrH.3K.Na.2H/c1-4(2,3)5;3*1-3-4-2;1-3(4)5-2;1-3-4-2;1-3-2;2*1-2-3;1-2(3)4;3*1-2-3;9*1-2;2*1-2(3)4;2-1-4-3;2*1-2;;;;;;;;/h1-3H3;3-4H2,1-2H3;2*3-4H,1-2H3;1-2H3;3H2,1-2H3;3H2,1-2H3;2*2H2,1H3;1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3;9*1-2H3;2*3-4H,1H3;1,3H;2*2H,1H3;;1H;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*+1;2*-1/p-1.
What are the key properties of CID 160794059?
CID 160794059 has a molecular weight of 1583.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160794059 is sourced from PubChem (CID 160794059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).