bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide

C115H121Br3N6O5P4Pd — CID 159234459

IUPACbis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide
SMILESC.C1CCOC1.CC(C)(O)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.[C-]#N.[C-]#[N+]c1cncc(C(C)(C)OC)c1.[CH3-].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C10H12N2O.2C9H12BrNO.C8H10BrNO.C4H8O.CN.CH4.CH3.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,13-4)8-5-9(11-3)7-12-6-8;2*1-9(2,12-3)7-4-8(10)6-11-5-7;1-8(2,11)6-3-7(9)5-10-4-6;1-2-4-5-3-1;1-2;;;/h4*1-15H;5-7H,1-2,4H3;2*4-6H,1-3H3;3-5,11H,1-2H3;1-4H2;;1H4;1H3;/q;;;;;;;;;-1;;-1;+2
InChIKeyXJYLZRBQZYLNGL-UHFFFAOYSA-N
MW2137.30 g/mol
LogP25.79
Rot. Bonds19

About bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide

bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide (PubChem CID 159234459) has the molecular formula C115H121Br3N6O5P4Pd and a molecular weight of 2137.30 g/mol. Its IUPAC name is bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide.

Molecular Properties

Compound Namebis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide
PubChem CID159234459
Molecular FormulaC115H121Br3N6O5P4Pd
Molecular Weight2137.30 g/mol
Exact Mass2132.49
IUPAC Namebis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide
SMILESC.C1CCOC1.CC(C)(O)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.[C-]#N.[C-]#[N+]c1cncc(C(C)(C)OC)c1.[CH3-].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C10H12N2O.2C9H12BrNO.C8H10BrNO.C4H8O.CN.CH4.CH3.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,13-4)8-5-9(11-3)7-12-6-8;2*1-9(2,12-3)7-4-8(10)6-11-5-7;1-8(2,11)6-3-7(9)5-10-4-6;1-2-4-5-3-1;1-2;;;/h4*1-15H;5-7H,1-2,4H3;2*4-6H,1-3H3;3-5,11H,1-2H3;1-4H2;;1H4;1H3;/q;;;;;;;;;-1;;-1;+2
InChIKeyXJYLZRBQZYLNGL-UHFFFAOYSA-N
XLogP25.79
TPSA136.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002137.30
LogP ≤ 525.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(5-Amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane
CID 158786915
Bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane
CID 159122934

Frequently Asked Questions

What is the IUPAC name of bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide?
The IUPAC name of bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide (CID 159234459) is bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide.
What is the SMILES notation for bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide?
The canonical SMILES for bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide is C.C1CCOC1.CC(C)(O)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.[C-]#N.[C-]#[N+]c1cncc(C(C)(C)OC)c1.[CH3-].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide?
The InChIKey is XJYLZRBQZYLNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C10H12N2O.2C9H12BrNO.C8H10BrNO.C4H8O.CN.CH4.CH3.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,13-4)8-5-9(11-3)7-12-6-8;2*1-9(2,12-3)7-4-8(10)6-11-5-7;1-8(2,11)6-3-7(9)5-10-4-6;1-2-4-5-3-1;1-2;;;/h4*1-15H;5-7H,1-2,4H3;2*4-6H,1-3H3;3-5,11H,1-2H3;1-4H2;;1H4;1H3;/q;;;;;;;;;-1;;-1;+2.
What are the key properties of bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide?
bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide has a molecular weight of 2137.30 g/mol, XLogP of 25.79, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane;palladium(2+);tetrakis(triphenylphosphane);cyanide is sourced from PubChem (CID 159234459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).