tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)

C124H128Fe2N4O8 — CID 139134342

IUPACtetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.[Fe+2].[Fe+2]
InChIInChI=1S/4C25H26O2.4C6H7N.2Fe/c4*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;4*1-6-4-2-3-5-7-6;;/h4*7-13H,1-6H3,(H,26,27);4*2-5H,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyWZKOVOVBRGJDON-UHFFFAOYSA-J
MW1914.10 g/mol
LogP26.49
Rot. Bonds12

About tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)

tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine) (PubChem CID 139134342) has the molecular formula C124H128Fe2N4O8 and a molecular weight of 1914.10 g/mol. Its IUPAC name is tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine).

Molecular Properties

Compound Nametetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)
PubChem CID139134342
Molecular FormulaC124H128Fe2N4O8
Molecular Weight1914.10 g/mol
Exact Mass1912.84
IUPAC Nametetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.[Fe+2].[Fe+2]
InChIInChI=1S/4C25H26O2.4C6H7N.2Fe/c4*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;4*1-6-4-2-3-5-7-6;;/h4*7-13H,1-6H3,(H,26,27);4*2-5H,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyWZKOVOVBRGJDON-UHFFFAOYSA-J
XLogP26.49
TPSA212.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.10
LogP ≤ 526.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)?
The IUPAC name of tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine) (CID 139134342) is tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine).
What is the SMILES notation for tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)?
The canonical SMILES for tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine) is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.[Fe+2].[Fe+2].
What is the InChIKey of tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)?
The InChIKey is WZKOVOVBRGJDON-UHFFFAOYSA-J. The full InChI is InChI=1S/4C25H26O2.4C6H7N.2Fe/c4*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;4*1-6-4-2-3-5-7-6;;/h4*7-13H,1-6H3,(H,26,27);4*2-5H,1H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine)?
tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine) has a molecular weight of 1914.10 g/mol, XLogP of 26.49, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-bis(2,4,6-trimethylphenyl)benzoate);bis(iron(2+));tetrakis(2-methylpyridine) is sourced from PubChem (CID 139134342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).