Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide

C₄₇H₅₆FeN₄O₂ — CID 139115764

About Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide

Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide (PubChem CID 139115764) has the molecular formula C₄₇H₅₆FeN₄O₂ and a molecular weight of 764.84 g/mol. Its IUPAC name is iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide.

Molecular Properties

• Compound Name: Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide
• PubChem CID: 139115764
• Molecular Formula: C₄₇H₅₆FeN₄O₂
• Molecular Weight: 764.84 g/mol
• Exact Mass: 764.38
• IUPAC Name: iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide
• SMILES: C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(C)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Fe+2].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C29H32N2.C10H8N2.2C4H8O.Fe/c1-17-13-19(3)27(20(4)14-17)23-9-11-25(30-23)29(7,8)26-12-10-24(31-26)28-21(5)15-18(2)16-22(28)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-5-3-1;/h9-16H,1-8H3;1-8H;2*1-4H2;/q-2;;;;+2
• InChIKey: VUTNSKUZHGAKEQ-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 72.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.84
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

The IUPAC name of Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide (CID 139115764) is iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide.

What is the SMILES notation for Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

The canonical SMILES for Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide is C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(C)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Fe+2].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

The InChIKey is VUTNSKUZHGAKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2.C10H8N2.2C4H8O.Fe/c1-17-13-19(3)27(20(4)14-17)23-9-11-25(30-23)29(7,8)26-12-10-24(31-26)28-21(5)15-18(2)16-22(28)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-5-3-1;/h9-16H,1-8H3;1-8H;2*1-4H2;/q-2;;;;+2.

What are the key properties of Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide has a molecular weight of 764.84 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Iron(2+);oxolane;2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide is sourced from PubChem (CID 139115764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139115764 — identifiers, structure, computed properties (public domain)

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