dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate

C33H61B2BrF2Li2N2O6 — CID 158504090

IUPACdilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate
SMILESC.CC(C)OB(OC(C)C)OC(C)C.CC(C)OB(OC(C)C)c1ccc(F)cn1.CC(C)[O-].Fc1ccc(Br)nc1.[CH2-]CCC.[Li+].[Li+]
InChIInChI=1S/C11H17BFNO2.C9H21BO3.C5H3BrFN.C4H9.C3H7O.CH4.2Li/c1-8(2)15-12(16-9(3)4)11-6-5-10(13)7-14-11;1-7(2)11-10(12-8(3)4)13-9(5)6;6-5-2-1-4(7)3-8-5;1-3-4-2;1-3(2)4;;;/h5-9H,1-4H3;7-9H,1-6H3;1-3H;1,3-4H2,2H3;3H,1-2H3;1H4;;/q;;;2*-1;;2*+1
InChIKeyDAAHEVKZXUYYNX-UHFFFAOYSA-N
MW735.27 g/mol
LogP2.02
Rot. Bonds12

About dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate

dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate (PubChem CID 158504090) has the molecular formula C33H61B2BrF2Li2N2O6 and a molecular weight of 735.27 g/mol. Its IUPAC name is dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate.

Molecular Properties

Compound Namedilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate
PubChem CID158504090
Molecular FormulaC33H61B2BrF2Li2N2O6
Molecular Weight735.27 g/mol
Exact Mass734.42
IUPAC Namedilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate
SMILESC.CC(C)OB(OC(C)C)OC(C)C.CC(C)OB(OC(C)C)c1ccc(F)cn1.CC(C)[O-].Fc1ccc(Br)nc1.[CH2-]CCC.[Li+].[Li+]
InChIInChI=1S/C11H17BFNO2.C9H21BO3.C5H3BrFN.C4H9.C3H7O.CH4.2Li/c1-8(2)15-12(16-9(3)4)11-6-5-10(13)7-14-11;1-7(2)11-10(12-8(3)4)13-9(5)6;6-5-2-1-4(7)3-8-5;1-3-4-2;1-3(2)4;;;/h5-9H,1-4H3;7-9H,1-6H3;1-3H;1,3-4H2,2H3;3H,1-2H3;1H4;;/q;;;2*-1;;2*+1
InChIKeyDAAHEVKZXUYYNX-UHFFFAOYSA-N
XLogP2.02
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate with MolForge

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Related Compounds

Dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate
CID 157146482
2-Bromo-4-fluoropyridine;tributyl-(4-fluoro-2-pyridinyl)stannane
CID 157442575
2-Bromo-5-fluoropyridine;tributyl-(5-fluoro-2-pyridinyl)stannane
CID 157453335
CID 158124268
CID 158124268
Lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
CID 160699381
5-Bromo-2-fluoropyridine;(6-fluoro-3-pyridinyl)boronic acid
CID 161439671
Lithium;2-bromo-5-isocyanopyridine;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
CID 161754450
2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2,5-dibromopyridine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 165039712
2-Bromo-3-fluoropyridine;tributyl-(3-fluoro-2-pyridinyl)stannane
CID 175394953

Frequently Asked Questions

What is the IUPAC name of dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
The IUPAC name of dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate (CID 158504090) is dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate.
What is the SMILES notation for dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
The canonical SMILES for dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate is C.CC(C)OB(OC(C)C)OC(C)C.CC(C)OB(OC(C)C)c1ccc(F)cn1.CC(C)[O-].Fc1ccc(Br)nc1.[CH2-]CCC.[Li+].[Li+].
What is the InChIKey of dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
The InChIKey is DAAHEVKZXUYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BFNO2.C9H21BO3.C5H3BrFN.C4H9.C3H7O.CH4.2Li/c1-8(2)15-12(16-9(3)4)11-6-5-10(13)7-14-11;1-7(2)11-10(12-8(3)4)13-9(5)6;6-5-2-1-4(7)3-8-5;1-3-4-2;1-3(2)4;;;/h5-9H,1-4H3;7-9H,1-6H3;1-3H;1,3-4H2,2H3;3H,1-2H3;1H4;;/q;;;2*-1;;2*+1.
What are the key properties of dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate has a molecular weight of 735.27 g/mol, XLogP of 2.02, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-bromo-5-fluoropyridine;butane;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate is sourced from PubChem (CID 158504090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).