acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)

C120H92Cl2Fe4N2O18 — CID 139141513

IUPACacetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)
SMILESCC(N)=O.CC(N)=O.Clc1ccccc1.Clc1ccccc1.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]
InChIInChI=1S/8C13H10O2.2C6H5Cl.2C2H5NO.4Fe/c8*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h8*1-9H,(H,14,15);2*1-5H;2*1H3,(H2,3,4);;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyGNVWNCBPTPWRAT-UHFFFAOYSA-F
MW2144.34 g/mol
LogP17.39
Rot. Bonds16

About acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)

acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate) (PubChem CID 139141513) has the molecular formula C120H92Cl2Fe4N2O18 and a molecular weight of 2144.34 g/mol. Its IUPAC name is acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate).

Molecular Properties

Compound Nameacetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)
PubChem CID139141513
Molecular FormulaC120H92Cl2Fe4N2O18
Molecular Weight2144.34 g/mol
Exact Mass2142.31
IUPAC Nameacetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)
SMILESCC(N)=O.CC(N)=O.Clc1ccccc1.Clc1ccccc1.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]
InChIInChI=1S/8C13H10O2.2C6H5Cl.2C2H5NO.4Fe/c8*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h8*1-9H,(H,14,15);2*1-5H;2*1H3,(H2,3,4);;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyGNVWNCBPTPWRAT-UHFFFAOYSA-F
XLogP17.39
TPSA407.22 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002144.34
LogP ≤ 517.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
CID 23324392
(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate
CID 134115873
dilithium;3-phenylphthalate
CID 130387255
barium(2+);3-phenylphthalate
CID 141391844
butane-2,3-dione;chlorobenzene
CID 157270090
disodium;4,5-diphenylphthalate
CID 134868371
2-(3-fluorophenyl)benzoate
CID 7022495
chlorobenzene;2-phenylphenol
CID 161060319
2-[4-(2-acetylphenyl)phenyl]-N'-(4-chlorophenyl)prop-2-enimidamide
CID 174500581
2-oxo-2-(2-phenylphenyl)acetyl chloride
CID 87185845
dibismuth;phthalate;urea
CID 161346860
azulene-1,3-dicarboxylate
CID 140764257

Frequently Asked Questions

What is the IUPAC name of acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)?
The IUPAC name of acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate) (CID 139141513) is acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate).
What is the SMILES notation for acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)?
The canonical SMILES for acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate) is CC(N)=O.CC(N)=O.Clc1ccccc1.Clc1ccccc1.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].
What is the InChIKey of acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)?
The InChIKey is GNVWNCBPTPWRAT-UHFFFAOYSA-F. The full InChI is InChI=1S/8C13H10O2.2C6H5Cl.2C2H5NO.4Fe/c8*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h8*1-9H,(H,14,15);2*1-5H;2*1H3,(H2,3,4);;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)?
acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate) has a molecular weight of 2144.34 g/mol, XLogP of 17.39, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate) is sourced from PubChem (CID 139141513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).