N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate

C45H27Fe2NO14 — CID 139202102

IUPACN,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate
SMILESCN(C)C=O.O.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Fe+3].[Fe+3]
InChIInChI=1S/3C14H8O4.C3H7NO.2Fe.H2O/c3*15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;1-4(2)3-5;;;/h3*1-6,15-16H;3H,1-2H3;;;1H2/q;;;;2*+3;/p-6
InChIKeyWDOCJQCPGVSVQK-UHFFFAOYSA-H
MW917.39 g/mol
LogP0.70
Rot. Bonds1

About N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate

N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate (PubChem CID 139202102) has the molecular formula C45H27Fe2NO14 and a molecular weight of 917.39 g/mol. Its IUPAC name is N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate.

Molecular Properties

Compound NameN,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate
PubChem CID139202102
Molecular FormulaC45H27Fe2NO14
Molecular Weight917.39 g/mol
Exact Mass917.01
IUPAC NameN,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate
SMILESCN(C)C=O.O.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Fe+3].[Fe+3]
InChIInChI=1S/3C14H8O4.C3H7NO.2Fe.H2O/c3*15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;1-4(2)3-5;;;/h3*1-6,15-16H;3H,1-2H3;;;1H2/q;;;;2*+3;/p-6
InChIKeyWDOCJQCPGVSVQK-UHFFFAOYSA-H
XLogP0.70
TPSA292.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.39
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate
CID 139202098
9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))
CID 102375541
N'-[5-(dimethylaminomethylideneamino)-9,10-dioxoanthracen-1-yl]-N,N-dimethylmethanimidamide
CID 90673700
5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione;N,N-dimethylformamide
CID 139145821
N,N-dimethylformamide;1,3-xylene
CID 175545564
1,8-difluoroanthracene-9,10-dione
CID 10911747
9-oxo-10H-anthracen-10-ylium-1-olate
CID 102189544
1,8-diphenylanthracene-9,10-dione
CID 12637584
CID 67824005
CID 67824005
lithium;N,N-dimethylformamide;iodide
CID 161014546
CID 159352431
CID 159352431
(9-oxofluoren-4-yl)boronic acid
CID 67270754

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate?
The IUPAC name of N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate (CID 139202102) is N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate.
What is the SMILES notation for N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate?
The canonical SMILES for N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate is CN(C)C=O.O.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Fe+3].[Fe+3].
What is the InChIKey of N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate?
The InChIKey is WDOCJQCPGVSVQK-UHFFFAOYSA-H. The full InChI is InChI=1S/3C14H8O4.C3H7NO.2Fe.H2O/c3*15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;1-4(2)3-5;;;/h3*1-6,15-16H;3H,1-2H3;;;1H2/q;;;;2*+3;/p-6.
What are the key properties of N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate?
N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate has a molecular weight of 917.39 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate is sourced from PubChem (CID 139202102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).