zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)

C40H48N6O2Zn — CID 135471925

About zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)

zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole) (PubChem CID 135471925) has the molecular formula C40H48N6O2Zn and a molecular weight of 710.25 g/mol. Its IUPAC name is zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole).

Molecular Properties

• Compound Name: zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)
• PubChem CID: 135471925
• Molecular Formula: C40H48N6O2Zn
• Molecular Weight: 710.25 g/mol
• Exact Mass: 708.31
• IUPAC Name: zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)
• SMILES: CCCCCc1cc(C=C2N=C(c3ccc[nH]3)C=C2OC)[n-]c1C.CCCCCc1cc(C=C2N=C(c3ccc[nH]3)C=C2OC)[n-]c1C.[Zn+2]
• InChI: InChI=1S/2C20H24N3O.Zn/c2*1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17;/h2*7,9-13,21H,4-6,8H2,1-3H3;/q2*-1;+2
• InChIKey: LAXMSBFEGQKEDR-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.25
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)?

The IUPAC name of zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole) (CID 135471925) is zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole).

What is the SMILES notation for zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)?

The canonical SMILES for zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole) is CCCCCc1cc(C=C2N=C(c3ccc[nH]3)C=C2OC)[n-]c1C.CCCCCc1cc(C=C2N=C(c3ccc[nH]3)C=C2OC)[n-]c1C.[Zn+2].

What is the InChIKey of zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)?

The InChIKey is LAXMSBFEGQKEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N3O.Zn/c2*1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17;/h2*7,9-13,21H,4-6,8H2,1-3H3;/q2*-1;+2.

What are the key properties of zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)?

zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole) has a molecular weight of 710.25 g/mol, XLogP of 8.77, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole) is sourced from PubChem (CID 135471925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).