benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))

C216H200Fe4N4O16 — CID 139120564

About benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))

benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)) (PubChem CID 139120564) has the molecular formula C216H200Fe4N4O16 and a molecular weight of 3331.37 g/mol. Its IUPAC name is benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)).

Molecular Properties

• Compound Name: benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))
• PubChem CID: 139120564
• Molecular Formula: C216H200Fe4N4O16
• Molecular Weight: 3331.37 g/mol
• Exact Mass: 3329.24
• IUPAC Name: benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))
• SMILES: CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccccc1.c1ccccc1
• InChI: InChI=1S/8C21H18O2.4C9H13N.2C6H6.4Fe/c8*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;4*1-9(2,3)8-4-6-10-7-5-8;2*1-2-4-6-5-3-1;;;;/h8*3-13H,1-2H3,(H,22,23);4*4-7H,1-3H3;2*1-6H;;;;/q;;;;;;;;;;;;;;4*+2/p-8
• InChIKey: SOFDICMJHUUBSU-UHFFFAOYSA-F
• XLogP: 44.89
• TPSA: 372.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3331.37
LogP ≤ 5	44.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))?

The IUPAC name of benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)) (CID 139120564) is benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)).

What is the SMILES notation for benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))?

The canonical SMILES for benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)) is CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))?

The InChIKey is SOFDICMJHUUBSU-UHFFFAOYSA-F. The full InChI is InChI=1S/8C21H18O2.4C9H13N.2C6H6.4Fe/c8*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;4*1-9(2,3)8-4-6-10-7-5-8;2*1-2-4-6-5-3-1;;;;/h8*3-13H,1-2H3,(H,22,23);4*4-7H,1-3H3;2*1-6H;;;;/q;;;;;;;;;;;;;;4*+2/p-8.

What are the key properties of benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+))?

benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)) has a molecular weight of 3331.37 g/mol, XLogP of 44.89, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;octakis(2,6-bis(4-methylphenyl)benzoate);tetrakis(4-tert-butylpyridine);tetrakis(iron(2+)) is sourced from PubChem (CID 139120564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).