acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide

C18H21BrCuFN4 — CID 158964699

IUPACacetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide
SMILESC.C#C.Cc1ccc(Br)nc1.Cc1ccc(C#N)nc1.[2H]CF.[C-]#N.[Cu+]
InChIInChI=1S/C7H6N2.C6H6BrN.C2H2.CH3F.CN.CH4.Cu/c1-6-2-3-7(4-8)9-5-6;1-5-2-3-6(7)8-4-5;3*1-2;;/h2-3,5H,1H3;2-4H,1H3;1-2H;1H3;;1H4;/q;;;;-1;;+1/i;;;1D;;;
InChIKeyLBANTEDXCPIFMS-ZISLHFOPSA-N
MW456.85 g/mol
LogP4.98
Rot. Bonds

About acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide

acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide (PubChem CID 158964699) has the molecular formula C18H21BrCuFN4 and a molecular weight of 456.85 g/mol. Its IUPAC name is acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide.

Molecular Properties

Compound Nameacetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide
PubChem CID158964699
Molecular FormulaC18H21BrCuFN4
Molecular Weight456.85 g/mol
Exact Mass455.03
IUPAC Nameacetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide
SMILESC.C#C.Cc1ccc(Br)nc1.Cc1ccc(C#N)nc1.[2H]CF.[C-]#N.[Cu+]
InChIInChI=1S/C7H6N2.C6H6BrN.C2H2.CH3F.CN.CH4.Cu/c1-6-2-3-7(4-8)9-5-6;1-5-2-3-6(7)8-4-5;3*1-2;;/h2-3,5H,1H3;2-4H,1H3;1-2H;1H3;;1H4;/q;;;;-1;;+1/i;;;1D;;;
InChIKeyLBANTEDXCPIFMS-ZISLHFOPSA-N
XLogP4.98
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide?
The IUPAC name of acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide (CID 158964699) is acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide.
What is the SMILES notation for acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide?
The canonical SMILES for acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide is C.C#C.Cc1ccc(Br)nc1.Cc1ccc(C#N)nc1.[2H]CF.[C-]#N.[Cu+].
What is the InChIKey of acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide?
The InChIKey is LBANTEDXCPIFMS-ZISLHFOPSA-N. The full InChI is InChI=1S/C7H6N2.C6H6BrN.C2H2.CH3F.CN.CH4.Cu/c1-6-2-3-7(4-8)9-5-6;1-5-2-3-6(7)8-4-5;3*1-2;;/h2-3,5H,1H3;2-4H,1H3;1-2H;1H3;;1H4;/q;;;;-1;;+1/i;;;1D;;;.
What are the key properties of acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide?
acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide has a molecular weight of 456.85 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-bromo-5-methylpyridine;copper(1+);deuterio(fluoro)methane;methane;5-methylpyridine-2-carbonitrile;cyanide is sourced from PubChem (CID 158964699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).