2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide

C76H80BrN15O2 — CID 162151190

About 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide

2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide (PubChem CID 162151190) has the molecular formula C76H80BrN15O2 and a molecular weight of 1315.48 g/mol. Its IUPAC name is 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide
• PubChem CID: 162151190
• Molecular Formula: C76H80BrN15O2
• Molecular Weight: 1315.48 g/mol
• Exact Mass: 1313.58
• IUPAC Name: 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide
• SMILES: C.C.C.C.CO.Cn1cc(-c2ccccc2)nc1/C=C/c1cccc(Br)n1.Cn1cc(-c2ccccc2)nc1CCc1cccc(C(N)=O)n1.[C-]#[N+]c1cccc(/C=C/c2nc(-c3ccccc3)cn2C)n1.[C-]#[N+]c1cccc(/C=C/c2nc(-c3ccccc3)cn2C)n1
• InChI: InChI=1S/C18H18N4O.2C18H14N4.C17H14BrN3.CH4O.4CH4/c1-22-12-16(13-6-3-2-4-7-13)21-17(22)11-10-14-8-5-9-15(20-14)18(19)23;2*1-19-17-10-6-9-15(20-17)11-12-18-21-16(13-22(18)2)14-7-4-3-5-8-14;1-21-12-15(13-6-3-2-4-7-13)20-17(21)11-10-14-8-5-9-16(18)19-14;1-2;;;;/h2-9,12H,10-11H2,1H3,(H2,19,23);2*3-13H,2H3;2-12H,1H3;2H,1H3;4*1H4/b;2*12-11+;11-10+
• InChIKey: ZLFQSBYKKBTCRQ-ZPTYENOUSA-N
• XLogP: 17.34
• TPSA: 194.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.48
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide?

The IUPAC name of 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide (CID 162151190) is 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide?

The canonical SMILES for 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide is C.C.C.C.CO.Cn1cc(-c2ccccc2)nc1/C=C/c1cccc(Br)n1.Cn1cc(-c2ccccc2)nc1CCc1cccc(C(N)=O)n1.[C-]#[N+]c1cccc(/C=C/c2nc(-c3ccccc3)cn2C)n1.[C-]#[N+]c1cccc(/C=C/c2nc(-c3ccccc3)cn2C)n1.

What is the InChIKey of 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide?

The InChIKey is ZLFQSBYKKBTCRQ-ZPTYENOUSA-N. The full InChI is InChI=1S/C18H18N4O.2C18H14N4.C17H14BrN3.CH4O.4CH4/c1-22-12-16(13-6-3-2-4-7-13)21-17(22)11-10-14-8-5-9-15(20-14)18(19)23;2*1-19-17-10-6-9-15(20-17)11-12-18-21-16(13-22(18)2)14-7-4-3-5-8-14;1-21-12-15(13-6-3-2-4-7-13)20-17(21)11-10-14-8-5-9-16(18)19-14;1-2;;;;/h2-9,12H,10-11H2,1H3,(H2,19,23);2*3-13H,2H3;2-12H,1H3;2H,1H3;4*1H4/b;2*12-11+;11-10+;;;;;.

What are the key properties of 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide?

2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 1315.48 g/mol, XLogP of 17.34, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;bis(2-isocyano-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine);methane;methanol;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 162151190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).