azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide

C43H41BFe2MnN2O3- — CID 139264509

IUPACazanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide
SMILESCc1ccc[cH-]1.Cc1ccc[cH-]1.[C-]#[O+].[C-]#[O+].[Fe+2].[Fe].[Mn+3].[N-]=O.[NH2-].c1cc[cH-]c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C6H7.C5H5.2CO.2Fe.Mn.NO.H2N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-6-4-2-3-5-6;1-2-4-5-3-1;2*1-2;;;;1-2;/h1-20H;2*2-5H,1H3;1-5H;;;;;;;1H2/q4*-1;;;;+2;+3;2*-1
InChIKeyCTBGSRVILHWMLO-UHFFFAOYSA-N
MW811.25 g/mol
LogP8.85
Rot. Bonds4

About azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide

azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide (PubChem CID 139264509) has the molecular formula C43H41BFe2MnN2O3- and a molecular weight of 811.25 g/mol. Its IUPAC name is azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide.

Molecular Properties

Compound Nameazanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide
PubChem CID139264509
Molecular FormulaC43H41BFe2MnN2O3-
Molecular Weight811.25 g/mol
Exact Mass811.13
IUPAC Nameazanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide
SMILESCc1ccc[cH-]1.Cc1ccc[cH-]1.[C-]#[O+].[C-]#[O+].[Fe+2].[Fe].[Mn+3].[N-]=O.[NH2-].c1cc[cH-]c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C6H7.C5H5.2CO.2Fe.Mn.NO.H2N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-6-4-2-3-5-6;1-2-4-5-3-1;2*1-2;;;;1-2;/h1-20H;2*2-5H,1H3;1-5H;;;;;;;1H2/q4*-1;;;;+2;+3;2*-1
InChIKeyCTBGSRVILHWMLO-UHFFFAOYSA-N
XLogP8.85
TPSA112.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.25
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cobalt;tris(cyclopenta-1,3-diene);1-methylcyclopenta-1,3-diene
CID 158473034
carbon monoxide;hydride;1-methylcyclopenta-1,3-diene;tungsten(2+)
CID 134694826
chromium(2+);bis(1-methylcyclopenta-1,3-diene)
CID 160665189
bis(1-methylcyclopenta-1,3-diene);zirconium(2+)
CID 131719615
carbon monoxide;cyclopenta-1,3-diene;iron(6+);phenylmethanone
CID 11986665
carbon monoxide;cyclopenta-1,3-diene;iron;propan-1-one;triphenylphosphanium
CID 42622038
carbanide;bis(cyclopenta-1,3-diene);1-ethylcyclopenta-1,3-diene;bis(iron(4+));methane;1-methylcyclopenta-1,3-diene
CID 158519657
methanamine;tetraphenylboranuide
CID 175835863
carbon monoxide;bis(cyclopenta-1,3-diene);bis(iron(2+));methanone
CID 44630214
carbon monoxide;cyclopenta-1,3-diene;diphenyl-(1-phenylethylamino)phosphanium;molybdenum;nitroxyl anion
CID 11987355
dimethylphosphanium;tetraphenylboranuide
CID 174900648
calcium;tetraphenylboranuide;iodide
CID 23136649

Frequently Asked Questions

What is the IUPAC name of azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide?
The IUPAC name of azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide (CID 139264509) is azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide.
What is the SMILES notation for azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide?
The canonical SMILES for azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide is Cc1ccc[cH-]1.Cc1ccc[cH-]1.[C-]#[O+].[C-]#[O+].[Fe+2].[Fe].[Mn+3].[N-]=O.[NH2-].c1cc[cH-]c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide?
The InChIKey is CTBGSRVILHWMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.2C6H7.C5H5.2CO.2Fe.Mn.NO.H2N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-6-4-2-3-5-6;1-2-4-5-3-1;2*1-2;;;;1-2;/h1-20H;2*2-5H,1H3;1-5H;;;;;;;1H2/q4*-1;;;;+2;+3;2*-1.
What are the key properties of azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide?
azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide has a molecular weight of 811.25 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;carbon monoxide;cyclopenta-1,3-diene;iron;iron(2+);manganese(3+);bis(1-methylcyclopenta-1,3-diene);nitroxyl anion;tetraphenylboranuide is sourced from PubChem (CID 139264509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).