CID 159376768

C87H188BBr2F9K4LiNa2O12 — CID 159376768

IUPAC—
SMILESBr.C#CC.C#CC(C)(C)O.C/C(F)=C(/C)F.C/C=C/C.CC.CC.CC.CC.CC.CC#CC.CC(C)(C)[O-].CC(C)(C)[O-].CC(F)=C(F)F.CC/C=C\CC.CC=O.CC=O.CCBr.CCC=O.CCCC.CCCC.CCCCC.CCCCCC.CCO.CCOC.FC(F)=C(F)F.O=CO[O-].[B].[CH2-]CCC.[H-].[H-].[K+].[K+].[K+].[K+].[Li+].[Na+].[Na+].[OH-]
InChIInChI=1S/C6H14.C6H12.C5H8O.C5H12.C4H6F2.2C4H9O.2C4H10.C4H9.C4H8.C4H6.C3H3F3.C3H8O.C3H6O.C3H4.C2H5Br.C2F4.C2H6O.2C2H4O.5C2H6.CH2O3.B.BrH.4K.Li.2Na.H2O.2H/c2*1-3-5-6-4-2;1-4-5(2,3)6;1-3-5-4-2;1-3(5)4(2)6;2*1-4(2,3)5;5*1-3-4-2;1-2(4)3(5)6;1-3-4-2;1-2-3-4;1-3-2;1-2-3;3-1(4)2(5)6;3*1-2-3;5*1-2;2-1-4-3;;;;;;;;;;;;/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3;1,6H,2-3H3;3-5H2,1-2H3;1-2H3;2*1-3H3;2*3-4H2,1-2H3;1,3-4H2,2H3;3-4H,1-2H3;1-2H3;1H3;3H2,1-2H3;3H,2H2,1H3;1H,2H3;2H2,1H3;;3H,2H2,1H3;2*2H,1H3;5*1-2H3;1,3H;;1H;;;;;;;;1H2;;/q;;;;;2*-1;;;-1;;;;;;;;;;;;;;;;;;;;7*+1;;2*-1/p-2/b;6-5-;;;4-3+;;;;;;4-3+;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLVSRAYPZMWXBCJ-XKWFFNLKSA-L
MW1977.36 g/mol
LogP8.46
Rot. Bonds13

About CID 159376768

CID 159376768 (PubChem CID 159376768) has the molecular formula C87H188BBr2F9K4LiNa2O12 and a molecular weight of 1977.36 g/mol.

Molecular Properties

Compound NameCID 159376768
PubChem CID159376768
Molecular FormulaC87H188BBr2F9K4LiNa2O12
Molecular Weight1977.36 g/mol
Exact Mass1974.09
IUPAC Name—
SMILESBr.C#CC.C#CC(C)(C)O.C/C(F)=C(/C)F.C/C=C/C.CC.CC.CC.CC.CC.CC#CC.CC(C)(C)[O-].CC(C)(C)[O-].CC(F)=C(F)F.CC/C=C\CC.CC=O.CC=O.CCBr.CCC=O.CCCC.CCCC.CCCCC.CCCCCC.CCO.CCOC.FC(F)=C(F)F.O=CO[O-].[B].[CH2-]CCC.[H-].[H-].[K+].[K+].[K+].[K+].[Li+].[Na+].[Na+].[OH-]
InChIInChI=1S/C6H14.C6H12.C5H8O.C5H12.C4H6F2.2C4H9O.2C4H10.C4H9.C4H8.C4H6.C3H3F3.C3H8O.C3H6O.C3H4.C2H5Br.C2F4.C2H6O.2C2H4O.5C2H6.CH2O3.B.BrH.4K.Li.2Na.H2O.2H/c2*1-3-5-6-4-2;1-4-5(2,3)6;1-3-5-4-2;1-3(5)4(2)6;2*1-4(2,3)5;5*1-3-4-2;1-2(4)3(5)6;1-3-4-2;1-2-3-4;1-3-2;1-2-3;3-1(4)2(5)6;3*1-2-3;5*1-2;2-1-4-3;;;;;;;;;;;;/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3;1,6H,2-3H3;3-5H2,1-2H3;1-2H3;2*1-3H3;2*3-4H2,1-2H3;1,3-4H2,2H3;3-4H,1-2H3;1-2H3;1H3;3H2,1-2H3;3H,2H2,1H3;1H,2H3;2H2,1H3;;3H,2H2,1H3;2*2H,1H3;5*1-2H3;1,3H;;1H;;;;;;;;1H2;;/q;;;;;2*-1;;;-1;;;;;;;;;;;;;;;;;;;;7*+1;;2*-1/p-2/b;6-5-;;;4-3+;;;;;;4-3+;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLVSRAYPZMWXBCJ-XKWFFNLKSA-L
XLogP8.46
TPSA226.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001977.36
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 160794059
CID 160794059
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
sodium;acetaldehyde;acetic acid;but-2-yne;2,2-difluoropropane;ethene;methane;2-methylbut-3-yn-2-ol;bis(pentane);propane;propane-2-thione;bis(propan-2-one);prop-1-yne;hydroxide
CID 157427839
CID 160907890
CID 160907890
(E)-1-bromopent-2-ene;(Z)-but-2-ene;ethane;formaldehyde;2-methoxy-2-methylpropane
CID 143346454
butane;but-2-ene;methoxyethane;1-methoxypropane;pentane
CID 158384560
dipotassium;sodium;hydride;(E)-2-methylbut-2-enoate;[(E)-2-methylbut-2-enoyl] (E)-2-methylbut-2-enoate;oxido formate;propanal;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
CID 158317878
methane;methoxyethane;1-methoxypropane;pentane;pent-2-ene;pent-2-yne
CID 161498639
methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne
CID 159526696
acetaldehyde;hexane;bis((E)-hex-2-ene);pentane
CID 160632813
lithium;butane;7-(2,2-dibromoethenyl)pentadecane;7-ethynylpentadecane
CID 159537140

Frequently Asked Questions

What is the IUPAC name of CID 159376768?
The IUPAC name of CID 159376768 (CID 159376768) is not available.
What is the SMILES notation for CID 159376768?
The canonical SMILES for CID 159376768 is Br.C#CC.C#CC(C)(C)O.C/C(F)=C(/C)F.C/C=C/C.CC.CC.CC.CC.CC.CC#CC.CC(C)(C)[O-].CC(C)(C)[O-].CC(F)=C(F)F.CC/C=C\CC.CC=O.CC=O.CCBr.CCC=O.CCCC.CCCC.CCCCC.CCCCCC.CCO.CCOC.FC(F)=C(F)F.O=CO[O-].[B].[CH2-]CCC.[H-].[H-].[K+].[K+].[K+].[K+].[Li+].[Na+].[Na+].[OH-].
What is the InChIKey of CID 159376768?
The InChIKey is LVSRAYPZMWXBCJ-XKWFFNLKSA-L. The full InChI is InChI=1S/C6H14.C6H12.C5H8O.C5H12.C4H6F2.2C4H9O.2C4H10.C4H9.C4H8.C4H6.C3H3F3.C3H8O.C3H6O.C3H4.C2H5Br.C2F4.C2H6O.2C2H4O.5C2H6.CH2O3.B.BrH.4K.Li.2Na.H2O.2H/c2*1-3-5-6-4-2;1-4-5(2,3)6;1-3-5-4-2;1-3(5)4(2)6;2*1-4(2,3)5;5*1-3-4-2;1-2(4)3(5)6;1-3-4-2;1-2-3-4;1-3-2;1-2-3;3-1(4)2(5)6;3*1-2-3;5*1-2;2-1-4-3;;;;;;;;;;;;/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3;1,6H,2-3H3;3-5H2,1-2H3;1-2H3;2*1-3H3;2*3-4H2,1-2H3;1,3-4H2,2H3;3-4H,1-2H3;1-2H3;1H3;3H2,1-2H3;3H,2H2,1H3;1H,2H3;2H2,1H3;;3H,2H2,1H3;2*2H,1H3;5*1-2H3;1,3H;;1H;;;;;;;;1H2;;/q;;;;;2*-1;;;-1;;;;;;;;;;;;;;;;;;;;7*+1;;2*-1/p-2/b;6-5-;;;4-3+;;;;;;4-3+;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 159376768?
CID 159376768 has a molecular weight of 1977.36 g/mol, XLogP of 8.46, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159376768 is sourced from PubChem (CID 159376768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).