octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)

C174H136Cl4Fe6N8O24 — CID 139141514

IUPACoctakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.ClCCl.ClCCl.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/12C13H10O2.8C2H3N.2CH2Cl2.6Fe/c12*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;8*1-2-3;2*2-1-3;;;;;;/h12*1-9H,(H,14,15);8*1H3;2*1H2;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;6*+2/p-12
InChIKeyNYROPKWYQLQOGX-UHFFFAOYSA-B
MW3199.92 g/mol
LogP27.67
Rot. Bonds24

About octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)

octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate) (PubChem CID 139141514) has the molecular formula C174H136Cl4Fe6N8O24 and a molecular weight of 3199.92 g/mol. Its IUPAC name is octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate).

Molecular Properties

Compound Nameoctakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)
PubChem CID139141514
Molecular FormulaC174H136Cl4Fe6N8O24
Molecular Weight3199.92 g/mol
Exact Mass3196.45
IUPAC Nameoctakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.ClCCl.ClCCl.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/12C13H10O2.8C2H3N.2CH2Cl2.6Fe/c12*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;8*1-2-3;2*2-1-3;;;;;;/h12*1-9H,(H,14,15);8*1H3;2*1H2;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;6*+2/p-12
InChIKeyNYROPKWYQLQOGX-UHFFFAOYSA-B
XLogP27.67
TPSA671.88 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003199.92
LogP ≤ 527.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(acetonitrile);tetrakis(manganese(2+));bis(manganese(3+));bis(oxygen(2-));decabenzoate
CID 139054371
CID 139138697
CID 139138697
[Fe3(O2Cbiph)6(dme)2]
CID 139141516
Tetrakis(acetonitrile);tetrakis(manganese(2+));bis(manganese(3+));bis(oxygen(2-));decabenzoate
CID 139163450
Bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))
CID 139141932

Frequently Asked Questions

What is the IUPAC name of octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)?
The IUPAC name of octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate) (CID 139141514) is octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate).
What is the SMILES notation for octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)?
The canonical SMILES for octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate) is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.ClCCl.ClCCl.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)?
The InChIKey is NYROPKWYQLQOGX-UHFFFAOYSA-B. The full InChI is InChI=1S/12C13H10O2.8C2H3N.2CH2Cl2.6Fe/c12*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;8*1-2-3;2*2-1-3;;;;;;/h12*1-9H,(H,14,15);8*1H3;2*1H2;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;6*+2/p-12.
What are the key properties of octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate)?
octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate) has a molecular weight of 3199.92 g/mol, XLogP of 27.67, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(acetonitrile);bis(dichloromethane);hexakis(iron(2+));dodecakis(2-phenylbenzoate) is sourced from PubChem (CID 139141514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).