zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate

C44H36N6O4Zn — CID 139141979

IUPACzinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate
SMILESCCOC(=O)c1ccc(/C(=C2/C=CC(c3ccc[nH]3)=N2)c2ccccc2)[n-]1.CCOC(=O)c1ccc(/C(c2ccccc2)=c2/cc/c(=C3/C=CC=[NH+]3)[n-]2)[n-]1.[Zn+2]
InChIInChI=1S/C22H19N3O2.C22H18N3O2.Zn/c2*1-2-27-22(26)20-13-12-19(25-20)21(15-7-4-3-5-8-15)18-11-10-17(24-18)16-9-6-14-23-16;/h3-14H,2H2,1H3,(H2,23,24,25,26);3-14H,2H2,1H3,(H-,23,24,25,26);/q;-1;+2/p-1
InChIKeyQFSPGIOXHYVAQV-UHFFFAOYSA-M
MW778.20 g/mol
LogP3.82
Rot. Bonds9

About zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate

zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate (PubChem CID 139141979) has the molecular formula C44H36N6O4Zn and a molecular weight of 778.20 g/mol. Its IUPAC name is zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate.

Molecular Properties

Compound Namezinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate
PubChem CID139141979
Molecular FormulaC44H36N6O4Zn
Molecular Weight778.20 g/mol
Exact Mass776.21
IUPAC Namezinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate
SMILESCCOC(=O)c1ccc(/C(=C2/C=CC(c3ccc[nH]3)=N2)c2ccccc2)[n-]1.CCOC(=O)c1ccc(/C(c2ccccc2)=c2/cc/c(=C3/C=CC=[NH+]3)[n-]2)[n-]1.[Zn+2]
InChIInChI=1S/C22H19N3O2.C22H18N3O2.Zn/c2*1-2-27-22(26)20-13-12-19(25-20)21(15-7-4-3-5-8-15)18-11-10-17(24-18)16-9-6-14-23-16;/h3-14H,2H2,1H3,(H2,23,24,25,26);3-14H,2H2,1H3,(H-,23,24,25,26);/q;-1;+2/p-1
InChIKeyQFSPGIOXHYVAQV-UHFFFAOYSA-M
XLogP3.82
TPSA137.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.20
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
Lycogarubicacid methyl ester
CID 11338520
Lycogarubin C
CID 11037060
Chromopyrrolate
CID 45479433
Ethyl 5-(3-methyl-4-pyridinyl)-1H-indole-2-carboxylate
CID 56850407
Indole ester derivative, 24
CID 57340223
Ethyl 5-(2-pyridinyl)-1H-indole-2-carboxylate
CID 14177156
benzyl 1-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865751
Dibenzyl 5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate]
CID 10628875
2,5-Bis(5-benzyloxycarbonyl-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole
CID 13870527
Benzyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 382163
ethyl 3-(1H-indol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
CID 390183

Frequently Asked Questions

What is the IUPAC name of zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate?
The IUPAC name of zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate (CID 139141979) is zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate.
What is the SMILES notation for zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate?
The canonical SMILES for zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate is CCOC(=O)c1ccc(/C(=C2/C=CC(c3ccc[nH]3)=N2)c2ccccc2)[n-]1.CCOC(=O)c1ccc(/C(c2ccccc2)=c2/cc/c(=C3/C=CC=[NH+]3)[n-]2)[n-]1.[Zn+2].
What is the InChIKey of zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate?
The InChIKey is QFSPGIOXHYVAQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N3O2.C22H18N3O2.Zn/c2*1-2-27-22(26)20-13-12-19(25-20)21(15-7-4-3-5-8-15)18-11-10-17(24-18)16-9-6-14-23-16;/h3-14H,2H2,1H3,(H2,23,24,25,26);3-14H,2H2,1H3,(H-,23,24,25,26);/q;-1;+2/p-1.
What are the key properties of zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate?
zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate has a molecular weight of 778.20 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate is sourced from PubChem (CID 139141979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).