zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine

C28H23N4O2Zn+ — CID 162457859

About zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine

zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine (PubChem CID 162457859) has the molecular formula C28H23N4O2Zn+ and a molecular weight of 512.91 g/mol. Its IUPAC name is zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine.

Molecular Properties

• Compound Name: zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine
• PubChem CID: 162457859
• Molecular Formula: C28H23N4O2Zn+
• Molecular Weight: 512.91 g/mol
• Exact Mass: 511.11
• IUPAC Name: zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine
• SMILES: Cn1cc(-c2cccc(C(C/N=C/c3coc4oc[c-]c34)c3ccccc3)n2)c2[cH-]c[n+](C)c21.[Zn+2]
• InChI: InChI=1S/C28H23N4O2.Zn/c1-31-13-11-22-24(17-32(2)27(22)31)26-10-6-9-25(30-26)23(19-7-4-3-5-8-19)16-29-15-20-18-34-28-21(20)12-14-33-28;/h3-11,13-15,17-18,23H,16H2,1-2H3;/q-1;+2/b29-15+
• InChIKey: QBXARCAAYVHZSF-GZPZNDDGSA-N
• XLogP: 5.17
• TPSA: 60.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.91
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine?

The IUPAC name of zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine (CID 162457859) is zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine.

What is the SMILES notation for zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine?

The canonical SMILES for zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine is Cn1cc(-c2cccc(C(C/N=C/c3coc4oc[c-]c34)c3ccccc3)n2)c2[cH-]c[n+](C)c21.[Zn+2].

What is the InChIKey of zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine?

The InChIKey is QBXARCAAYVHZSF-GZPZNDDGSA-N. The full InChI is InChI=1S/C28H23N4O2.Zn/c1-31-13-11-22-24(17-32(2)27(22)31)26-10-6-9-25(30-26)23(19-7-4-3-5-8-19)16-29-15-20-18-34-28-21(20)12-14-33-28;/h3-11,13-15,17-18,23H,16H2,1-2H3;/q-1;+2/b29-15+;.

What are the key properties of zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine?

zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine has a molecular weight of 512.91 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for zinc N-[2-[6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-2-pyridinyl]-2-phenylethyl]-1-(3H-furo[2,3-b]furan-3-id-4-yl)methanimine is sourced from PubChem (CID 162457859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).