magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride

C77H104Br2ClF4MgN5O6 — CID 159230705

IUPACmagnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride
SMILESBrc1cccnc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cccc(F)c1.O=Cc1ccncc1Cc1cccc(F)c1.OCc1ccncc1Cc1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Mg+2]
InChIInChI=1S/C14H12FNO2.C13H12FNO.C13H10FNO.C7H6BrNO2.C7H6F.C5H4BrN.9C2H6.ClH.Mg/c1-18-14(17)13-5-6-16-9-11(13)7-10-3-2-4-12(15)8-10;2*14-13-3-1-2-10(7-13)6-12-8-15-5-4-11(12)9-16;1-11-7(10)5-2-3-9-4-6(5)8;1-6-3-2-4-7(8)5-6;6-5-2-1-3-7-4-5;9*1-2;;/h2-6,8-9H,7H2,1H3;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2-4H,1H3;2-5H,1H2;1-4H;9*1-2H3;1H;/q;;;;-1;;;;;;;;;;;;+2/p-1
InChIKeyAJPGTXUUYUOSOL-UHFFFAOYSA-M
MW1491.27 g/mol
LogP18.87
Rot. Bonds10

About magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride

magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride (PubChem CID 159230705) has the molecular formula C77H104Br2ClF4MgN5O6 and a molecular weight of 1491.27 g/mol. Its IUPAC name is magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride.

Molecular Properties

Compound Namemagnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride
PubChem CID159230705
Molecular FormulaC77H104Br2ClF4MgN5O6
Molecular Weight1491.27 g/mol
Exact Mass1487.58
IUPAC Namemagnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride
SMILESBrc1cccnc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cccc(F)c1.O=Cc1ccncc1Cc1cccc(F)c1.OCc1ccncc1Cc1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Mg+2]
InChIInChI=1S/C14H12FNO2.C13H12FNO.C13H10FNO.C7H6BrNO2.C7H6F.C5H4BrN.9C2H6.ClH.Mg/c1-18-14(17)13-5-6-16-9-11(13)7-10-3-2-4-12(15)8-10;2*14-13-3-1-2-10(7-13)6-12-8-15-5-4-11(12)9-16;1-11-7(10)5-2-3-9-4-6(5)8;1-6-3-2-4-7(8)5-6;6-5-2-1-3-7-4-5;9*1-2;;/h2-6,8-9H,7H2,1H3;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2-4H,1H3;2-5H,1H2;1-4H;9*1-2H3;1H;/q;;;;-1;;;;;;;;;;;;+2/p-1
InChIKeyAJPGTXUUYUOSOL-UHFFFAOYSA-M
XLogP18.87
TPSA154.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.27
LogP ≤ 518.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride?
The IUPAC name of magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride (CID 159230705) is magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride.
What is the SMILES notation for magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride?
The canonical SMILES for magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride is Brc1cccnc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cccc(F)c1.O=Cc1ccncc1Cc1cccc(F)c1.OCc1ccncc1Cc1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride?
The InChIKey is AJPGTXUUYUOSOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12FNO2.C13H12FNO.C13H10FNO.C7H6BrNO2.C7H6F.C5H4BrN.9C2H6.ClH.Mg/c1-18-14(17)13-5-6-16-9-11(13)7-10-3-2-4-12(15)8-10;2*14-13-3-1-2-10(7-13)6-12-8-15-5-4-11(12)9-16;1-11-7(10)5-2-3-9-4-6(5)8;1-6-3-2-4-7(8)5-6;6-5-2-1-3-7-4-5;9*1-2;;/h2-6,8-9H,7H2,1H3;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2-4H,1H3;2-5H,1H2;1-4H;9*1-2H3;1H;/q;;;;-1;;;;;;;;;;;;+2/p-1.
What are the key properties of magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride?
magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride has a molecular weight of 1491.27 g/mol, XLogP of 18.87, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-bromopyridine;ethane;1-fluoro-3-methanidylbenzene;3-[(3-fluorophenyl)methyl]pyridine-4-carbaldehyde;[3-[(3-fluorophenyl)methyl]-4-pyridinyl]methanol;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate;chloride is sourced from PubChem (CID 159230705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).