bis(1,2,3,4,5,6-hexamethylbenzene);iron

C24H36Fe — CID 174058655

IUPACbis(1,2,3,4,5,6-hexamethylbenzene);iron
SMILESCc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.[Fe]
InChIInChI=1S/2C12H18.Fe/c2*1-7-8(2)10(4)12(6)11(5)9(7)3;/h2*1-6H3;
InChIKeyNWCKADPLZWOQJL-UHFFFAOYSA-N
MW380.40 g/mol
LogP7.07
Rot. Bonds

About bis(1,2,3,4,5,6-hexamethylbenzene);iron

bis(1,2,3,4,5,6-hexamethylbenzene);iron (PubChem CID 174058655) has the molecular formula C24H36Fe and a molecular weight of 380.40 g/mol. Its IUPAC name is bis(1,2,3,4,5,6-hexamethylbenzene);iron.

Molecular Properties

Compound Namebis(1,2,3,4,5,6-hexamethylbenzene);iron
PubChem CID174058655
Molecular FormulaC24H36Fe
Molecular Weight380.40 g/mol
Exact Mass380.22
IUPAC Namebis(1,2,3,4,5,6-hexamethylbenzene);iron
SMILESCc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.[Fe]
InChIInChI=1S/2C12H18.Fe/c2*1-7-8(2)10(4)12(6)11(5)9(7)3;/h2*1-6H3;
InChIKeyNWCKADPLZWOQJL-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(1,2,3,4,5,6-hexamethylbenzene);iron?
The IUPAC name of bis(1,2,3,4,5,6-hexamethylbenzene);iron (CID 174058655) is bis(1,2,3,4,5,6-hexamethylbenzene);iron.
What is the SMILES notation for bis(1,2,3,4,5,6-hexamethylbenzene);iron?
The canonical SMILES for bis(1,2,3,4,5,6-hexamethylbenzene);iron is Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.[Fe].
What is the InChIKey of bis(1,2,3,4,5,6-hexamethylbenzene);iron?
The InChIKey is NWCKADPLZWOQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.Fe/c2*1-7-8(2)10(4)12(6)11(5)9(7)3;/h2*1-6H3;.
What are the key properties of bis(1,2,3,4,5,6-hexamethylbenzene);iron?
bis(1,2,3,4,5,6-hexamethylbenzene);iron has a molecular weight of 380.40 g/mol, XLogP of 7.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5,6-hexamethylbenzene);iron is sourced from PubChem (CID 174058655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).