tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)

C94H78Fe2N2O8 — CID 139120686

IUPACtetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)
SMILESCc1ccc(-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].c1ccncc1.c1ccncc1
InChIInChI=1S/4C21H18O2.2C5H5N.2Fe/c4*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;2*1-2-4-6-5-3-1;;/h4*3-13H,1-2H3,(H,22,23);2*1-5H;;/q;;;;;;2*+2/p-4
InChIKeyLOFYLCOMRZITFO-UHFFFAOYSA-J
MW1475.35 g/mol
LogP18.16
Rot. Bonds12

About tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)

tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine) (PubChem CID 139120686) has the molecular formula C94H78Fe2N2O8 and a molecular weight of 1475.35 g/mol. Its IUPAC name is tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine).

Molecular Properties

Compound Nametetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)
PubChem CID139120686
Molecular FormulaC94H78Fe2N2O8
Molecular Weight1475.35 g/mol
Exact Mass1474.45
IUPAC Nametetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)
SMILESCc1ccc(-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].c1ccncc1.c1ccncc1
InChIInChI=1S/4C21H18O2.2C5H5N.2Fe/c4*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;2*1-2-4-6-5-3-1;;/h4*3-13H,1-2H3,(H,22,23);2*1-5H;;/q;;;;;;2*+2/p-4
InChIKeyLOFYLCOMRZITFO-UHFFFAOYSA-J
XLogP18.16
TPSA186.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.35
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel
CID 139261032
bis(pyridine);1,4-xylene;hydrobromide
CID 70404637
2,6-bis(4-methylphenyl)benzamide
CID 11301076
4-methylbenzoyl chloride;pyridine
CID 131721472
dilithium;3-phenylphthalate
CID 130387255
2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892
barium(2+);3-phenylphthalate
CID 141391844
lithium;hydride;4-methylbenzenesulfonic acid;pyridine
CID 174906944
carbonic acid;1,4-xylene
CID 89415214
CID 158771244
CID 158771244
ethane;bis(pyridine);toluene
CID 90934596
copper;bis(4-methylpyridine);diacetate
CID 139057295

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)?
The IUPAC name of tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine) (CID 139120686) is tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine).
What is the SMILES notation for tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)?
The canonical SMILES for tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine) is 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].c1ccncc1.c1ccncc1.
What is the InChIKey of tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)?
The InChIKey is LOFYLCOMRZITFO-UHFFFAOYSA-J. The full InChI is InChI=1S/4C21H18O2.2C5H5N.2Fe/c4*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;2*1-2-4-6-5-3-1;;/h4*3-13H,1-2H3,(H,22,23);2*1-5H;;/q;;;;;;2*+2/p-4.
What are the key properties of tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)?
tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine) has a molecular weight of 1475.35 g/mol, XLogP of 18.16, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine) is sourced from PubChem (CID 139120686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).