magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide

C44H39BrMgN4O2 — CID 162216987

About magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide

magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide (PubChem CID 162216987) has the molecular formula C44H39BrMgN4O2 and a molecular weight of 760.03 g/mol. Its IUPAC name is magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide
• PubChem CID: 162216987
• Molecular Formula: C44H39BrMgN4O2
• Molecular Weight: 760.03 g/mol
• Exact Mass: 758.21
• IUPAC Name: magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide
• SMILES: CC(O)(Cc1ccc2c(cnn2-c2ccccc2)c1)c1ccccc1.O=C(Cc1ccc2c(cnn2-c2ccccc2)c1)c1ccccc1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C22H20N2O.C21H16N2O.CH3.BrH.Mg/c1-22(25,19-8-4-2-5-9-19)15-17-12-13-21-18(14-17)16-23-24(21)20-10-6-3-7-11-20;24-21(17-7-3-1-4-8-17)14-16-11-12-20-18(13-16)15-22-23(20)19-9-5-2-6-10-19;;;/h2-14,16,25H,15H2,1H3;1-13,15H,14H2;1H3;1H;/q;;-1;;+2/p-1
• InChIKey: MMPKBPWNBGXGQR-UHFFFAOYSA-M
• XLogP: 6.00
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.03
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide?

The IUPAC name of magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide (CID 162216987) is magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide.

What is the SMILES notation for magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide?

The canonical SMILES for magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide is CC(O)(Cc1ccc2c(cnn2-c2ccccc2)c1)c1ccccc1.O=C(Cc1ccc2c(cnn2-c2ccccc2)c1)c1ccccc1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide?

The InChIKey is MMPKBPWNBGXGQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N2O.C21H16N2O.CH3.BrH.Mg/c1-22(25,19-8-4-2-5-9-19)15-17-12-13-21-18(14-17)16-23-24(21)20-10-6-3-7-11-20;24-21(17-7-3-1-4-8-17)14-16-11-12-20-18(13-16)15-22-23(20)19-9-5-2-6-10-19;;;/h2-14,16,25H,15H2,1H3;1-13,15H,14H2;1H3;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide?

magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide has a molecular weight of 760.03 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide is sourced from PubChem (CID 162216987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).