iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate

C40H54Fe2N4O5 — CID 5379608

IUPACiron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate
SMILESCCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.O.[Fe].[Fe]
InChIInChI=1S/4C10H13NO.2Fe.H2O/c4*1-2-7-11-8-9-5-3-4-6-10(9)12;;;/h4*3-6,8,11H,2,7H2,1H3;;;1H2/b4*9-8-;;;
InChIKeyHBBNIFHCHFUHND-AOYAKQGWSA-N
MW782.59 g/mol
LogP5.43
Rot. Bonds12

About iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate

iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate (PubChem CID 5379608) has the molecular formula C40H54Fe2N4O5 and a molecular weight of 782.59 g/mol. Its IUPAC name is iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate.

Molecular Properties

Compound Nameiron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate
PubChem CID5379608
Molecular FormulaC40H54Fe2N4O5
Molecular Weight782.59 g/mol
Exact Mass782.28
IUPAC Nameiron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate
SMILESCCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.O.[Fe].[Fe]
InChIInChI=1S/4C10H13NO.2Fe.H2O/c4*1-2-7-11-8-9-5-3-4-6-10(9)12;;;/h4*3-6,8,11H,2,7H2,1H3;;;1H2/b4*9-8-;;;
InChIKeyHBBNIFHCHFUHND-AOYAKQGWSA-N
XLogP5.43
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.59
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5379606
copper;bis((6Z)-6-(methylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5473425
bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);copper
CID 5474159
bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
CID 5475135
copper;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475138
nickel;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475142
cobalt;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475145
bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);chromium
CID 5475753
bis((6Z)-6-(ethylaminomethylidene)cyclohexa-2,4-dien-1-one);palladium
CID 5476647
copper;bis((6Z)-6-(ethylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5476649
bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc
CID 5476676
bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc
CID 5476678

Frequently Asked Questions

What is the IUPAC name of iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate?
The IUPAC name of iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate (CID 5379608) is iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate.
What is the SMILES notation for iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate?
The canonical SMILES for iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate is CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.O.[Fe].[Fe].
What is the InChIKey of iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate?
The InChIKey is HBBNIFHCHFUHND-AOYAKQGWSA-N. The full InChI is InChI=1S/4C10H13NO.2Fe.H2O/c4*1-2-7-11-8-9-5-3-4-6-10(9)12;;;/h4*3-6,8,11H,2,7H2,1H3;;;1H2/b4*9-8-;;;.
What are the key properties of iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate?
iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate has a molecular weight of 782.59 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate is sourced from PubChem (CID 5379608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).