zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine

C27H22N5O2Zn+ — CID 156678471

About zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine

zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine (PubChem CID 156678471) has the molecular formula C27H22N5O2Zn+ and a molecular weight of 513.90 g/mol. Its IUPAC name is zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine
• PubChem CID: 156678471
• Molecular Formula: C27H22N5O2Zn+
• Molecular Weight: 513.90 g/mol
• Exact Mass: 512.11
• IUPAC Name: zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine
• SMILES: Cn1cc(-c2cccc(N(C/N=C/c3coc4oc[c-]c34)c3ccccc3)n2)c2[cH-]c[n+](C)c21.[Zn+2]
• InChI: InChI=1S/C27H22N5O2.Zn/c1-30-13-11-22-23(16-31(2)26(22)30)24-9-6-10-25(29-24)32(20-7-4-3-5-8-20)18-28-15-19-17-34-27-21(19)12-14-33-27;/h3-11,13-17H,18H2,1-2H3;/q-1;+2/b28-15+
• InChIKey: AEWKAKCJYDYCSV-JVIVJJPTSA-N
• XLogP: 5.14
• TPSA: 63.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine?

The IUPAC name of zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine (CID 156678471) is zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine.

What is the SMILES notation for zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine?

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

What is the InChIKey of zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine?

The InChIKey is AEWKAKCJYDYCSV-JVIVJJPTSA-N. The full InChI is InChI=1S/C27H22N5O2.Zn/c1-30-13-11-22-23(16-31(2)26(22)30)24-9-6-10-25(29-24)32(20-7-4-3-5-8-20)18-28-15-19-17-34-27-21(19)12-14-33-27;/h3-11,13-17H,18H2,1-2H3;/q-1;+2/b28-15+;.

What are the key properties of zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine?

zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine has a molecular weight of 513.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 6-(1,6-dimethyl-3H-pyrrolo[2,3-b]pyrrol-1-ium-3-id-4-yl)-N-[[(E)-3H-furo[2,3-b]furan-3-id-4-ylmethylideneamino]methyl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 156678471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).