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

C41H58Br3N5O5 — CID 159122934

IUPACbis(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
SMILESC.C1CCOC1.CC(C)(O)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.[C-]#[N+]c1cncc(C(C)(C)OC)c1
InChIInChI=1S/C10H12N2O.2C9H12BrNO.C8H10BrNO.C4H8O.CH4/c1-10(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;/h5-7H,1-2,4H3;2*4-6H,1-3H3;3-5,11H,1-2H3;1-4H2;1H4
InChIKeyKFXRPKZHBJFVMM-UHFFFAOYSA-N
MW940.66 g/mol
LogP11.47
Rot. Bonds7

About 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

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 (PubChem CID 159122934) has the molecular formula C41H58Br3N5O5 and a molecular weight of 940.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159122934
Molecular FormulaC41H58Br3N5O5
Molecular Weight940.66 g/mol
Exact Mass937.20
IUPAC Namebis(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
SMILESC.C1CCOC1.CC(C)(O)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.[C-]#[N+]c1cncc(C(C)(C)OC)c1
InChIInChI=1S/C10H12N2O.2C9H12BrNO.C8H10BrNO.C4H8O.CH4/c1-10(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;/h5-7H,1-2,4H3;2*4-6H,1-3H3;3-5,11H,1-2H3;1-4H2;1H4
InChIKeyKFXRPKZHBJFVMM-UHFFFAOYSA-N
XLogP11.47
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.66
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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
CID 157368415
(5-Amino-3-pyridinyl)-phenylmethanol;5-benzylpyridin-3-amine;(5-bromo-3-pyridinyl)-phenylmethanol;3,5-dibromopyridine;methane
CID 158786915
ZINC;2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;2-(5-isocyano-3-pyridinyl)propan-2-ol;dicyanide
CID 158871993
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

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;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C1CCOC1.CC(C)(O)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.COC(C)(C)c1cncc(Br)c1.[C-]#[N+]c1cncc(C(C)(C)OC)c1.
What is the InChIKey of 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?
The InChIKey is KFXRPKZHBJFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.2C9H12BrNO.C8H10BrNO.C4H8O.CH4/c1-10(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;/h5-7H,1-2,4H3;2*4-6H,1-3H3;3-5,11H,1-2H3;1-4H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 940.66 g/mol, XLogP of 11.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane is sourced from PubChem (CID 159122934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).