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

C35H61B2BrLi2N4O6 — CID 157146482

IUPACdilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-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)[O-].[C-]#[N+]c1ccc(B(OC(C)C)OC(C)C)nc1.[C-]#[N+]c1ccc(Br)nc1.[CH2-]CCC.[Li+].[Li+]
InChIInChI=1S/C12H17BN2O2.C9H21BO3.C6H3BrN2.C4H9.C3H7O.CH4.2Li/c1-9(2)16-13(17-10(3)4)12-7-6-11(14-5)8-15-12;1-7(2)11-10(12-8(3)4)13-9(5)6;1-8-5-2-3-6(7)9-4-5;1-3-4-2;1-3(2)4;;;/h6-10H,1-4H3;7-9H,1-6H3;2-4H;1,3-4H2,2H3;3H,1-2H3;1H4;;/q;;;2*-1;;2*+1
InChIKeyIAEREWMPUPSPFY-UHFFFAOYSA-N
MW749.31 g/mol
LogP2.84
Rot. Bonds12

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

dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate (PubChem CID 157146482) has the molecular formula C35H61B2BrLi2N4O6 and a molecular weight of 749.31 g/mol. Its IUPAC name is dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate.

Molecular Properties

Compound Namedilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate
PubChem CID157146482
Molecular FormulaC35H61B2BrLi2N4O6
Molecular Weight749.31 g/mol
Exact Mass748.43
IUPAC Namedilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-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)[O-].[C-]#[N+]c1ccc(B(OC(C)C)OC(C)C)nc1.[C-]#[N+]c1ccc(Br)nc1.[CH2-]CCC.[Li+].[Li+]
InChIInChI=1S/C12H17BN2O2.C9H21BO3.C6H3BrN2.C4H9.C3H7O.CH4.2Li/c1-9(2)16-13(17-10(3)4)12-7-6-11(14-5)8-15-12;1-7(2)11-10(12-8(3)4)13-9(5)6;1-8-5-2-3-6(7)9-4-5;1-3-4-2;1-3(2)4;;;/h6-10H,1-4H3;7-9H,1-6H3;2-4H;1,3-4H2,2H3;3H,1-2H3;1H4;;/q;;;2*-1;;2*+1
InChIKeyIAEREWMPUPSPFY-UHFFFAOYSA-N
XLogP2.84
TPSA103.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.31
LogP ≤ 52.84
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'}

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Related Compounds

2-Bromo-5-(4-methoxypiperidin-1-yl)pyridine
CID 117770593
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
Lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
CID 160699381
3-Bromo-5-isocyanopyridine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161435756
Lithium;2-bromo-5-isocyanopyridine;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
CID 161754450

Frequently Asked Questions

What is the IUPAC name of dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
The IUPAC name of 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) is dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-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-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
The canonical SMILES for dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-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)[O-].[C-]#[N+]c1ccc(B(OC(C)C)OC(C)C)nc1.[C-]#[N+]c1ccc(Br)nc1.[CH2-]CCC.[Li+].[Li+].
What is the InChIKey of dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
The InChIKey is IAEREWMPUPSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O2.C9H21BO3.C6H3BrN2.C4H9.C3H7O.CH4.2Li/c1-9(2)16-13(17-10(3)4)12-7-6-11(14-5)8-15-12;1-7(2)11-10(12-8(3)4)13-9(5)6;1-8-5-2-3-6(7)9-4-5;1-3-4-2;1-3(2)4;;;/h6-10H,1-4H3;7-9H,1-6H3;2-4H;1,3-4H2,2H3;3H,1-2H3;1H4;;/q;;;2*-1;;2*+1.
What are the key properties of dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate?
dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate has a molecular weight of 749.31 g/mol, XLogP of 2.84, 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-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate is sourced from PubChem (CID 157146482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).