lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine

C62H83FeLiN4O4 — CID 139131749

About lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine

lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine (PubChem CID 139131749) has the molecular formula C62H83FeLiN4O4 and a molecular weight of 1011.16 g/mol. Its IUPAC name is lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine.

Molecular Properties

• Compound Name: lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine
• PubChem CID: 139131749
• Molecular Formula: C62H83FeLiN4O4
• Molecular Weight: 1011.16 g/mol
• Exact Mass: 1010.59
• IUPAC Name: lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine
• SMILES: C1CCOC1.C1CCOC1.CCOCC.CCOCC.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Fe+2].[Li+].c1ccncc1
• InChI: InChI=1S/C41H42N3.C5H5N.2C4H8O.2C4H10O.Fe.Li/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-3-5-4-2;;/h11-22H,1-10H3;1-5H;2*1-4H2;2*3-4H2,1-2H3;;/q-3;;;;;;+2;+1
• InChIKey: KCMAQLZHZKSMJJ-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 92.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.16
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine?

The IUPAC name of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine (CID 139131749) is lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine.

What is the SMILES notation for lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine?

The canonical SMILES for lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine is C1CCOC1.C1CCOC1.CCOCC.CCOCC.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Fe+2].[Li+].c1ccncc1.

What is the InChIKey of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine?

The InChIKey is KCMAQLZHZKSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N3.C5H5N.2C4H8O.2C4H10O.Fe.Li/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-3-5-4-2;;/h11-22H,1-10H3;1-5H;2*1-4H2;2*3-4H2,1-2H3;;/q-3;;;;;;+2;+1.

What are the key properties of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine?

lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine has a molecular weight of 1011.16 g/mol, XLogP of 11.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;ethoxyethane;iron(2+);oxolane;pyridine is sourced from PubChem (CID 139131749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).