magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide

C78H68BrMgN15O3 — CID 158274306

IUPACmagnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide
SMILESCC(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/2C26H23N5O.C25H19N5O.CH3.BrH.Mg/c2*1-18(32)21-14-22(17-27-16-21)25-29-26(28-15-19-8-4-2-5-9-19)24-23(12-13-31(24)30-25)20-10-6-3-7-11-20;31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;;;/h2*2-14,16-18,32H,15H2,1H3,(H,28,29,30);1-14,16-17H,15H2,(H,27,28,29);1H3;1H;/q;;;-1;;+2/p-1
InChIKeySDUFVHYMAZCYJP-UHFFFAOYSA-M
MW1367.71 g/mol
LogP12.20
Rot. Bonds18

About magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide

magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide (PubChem CID 158274306) has the molecular formula C78H68BrMgN15O3 and a molecular weight of 1367.71 g/mol. Its IUPAC name is magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide.

Molecular Properties

Compound Namemagnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide
PubChem CID158274306
Molecular FormulaC78H68BrMgN15O3
Molecular Weight1367.71 g/mol
Exact Mass1365.47
IUPAC Namemagnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide
SMILESCC(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/2C26H23N5O.C25H19N5O.CH3.BrH.Mg/c2*1-18(32)21-14-22(17-27-16-21)25-29-26(28-15-19-8-4-2-5-9-19)24-23(12-13-31(24)30-25)20-10-6-3-7-11-20;31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;;;/h2*2-14,16-18,32H,15H2,1H3,(H,28,29,30);1-14,16-17H,15H2,(H,27,28,29);1H3;1H;/q;;;-1;;+2/p-1
InChIKeySDUFVHYMAZCYJP-UHFFFAOYSA-M
XLogP12.20
TPSA222.86 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.71
LogP ≤ 512.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide?
The IUPAC name of magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide (CID 158274306) is magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide.
What is the SMILES notation for magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide?
The canonical SMILES for magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide is CC(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide?
The InChIKey is SDUFVHYMAZCYJP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C26H23N5O.C25H19N5O.CH3.BrH.Mg/c2*1-18(32)21-14-22(17-27-16-21)25-29-26(28-15-19-8-4-2-5-9-19)24-23(12-13-31(24)30-25)20-10-6-3-7-11-20;31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;;;/h2*2-14,16-18,32H,15H2,1H3,(H,28,29,30);1-14,16-17H,15H2,(H,27,28,29);1H3;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide?
magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide has a molecular weight of 1367.71 g/mol, XLogP of 12.20, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide is sourced from PubChem (CID 158274306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).