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

IUPACiron(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
SMILESC1CCOC1.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
InChIInChI=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
InChIKeyVUTNSKUZHGAKEQ-UHFFFAOYSA-N
MW764.84 g/mol
LogP10.85
Rot. Bonds5

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 Nameiron(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 CID139115764
Molecular FormulaC47H56FeN4O2
Molecular Weight764.84 g/mol
Exact Mass764.38
IUPAC Nameiron(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
SMILESC1CCOC1.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
InChIInChI=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
InChIKeyVUTNSKUZHGAKEQ-UHFFFAOYSA-N
XLogP10.85
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).