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

C30H39FeN3O3 — CID 5379606

IUPACiron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
SMILESCCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.[Fe]
InChIInChI=1S/3C10H13NO.Fe/c3*1-2-7-11-8-9-5-3-4-6-10(9)12;/h3*3-6,8,11H,2,7H2,1H3;/b3*9-8-;
InChIKeyDSBMMSOZAHFNLK-ZHEKYQLJSA-N
MW545.51 g/mol
LogP4.69
Rot. Bonds9

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

iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one) (PubChem CID 5379606) has the molecular formula C30H39FeN3O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one).

Molecular Properties

Compound Nameiron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
PubChem CID5379606
Molecular FormulaC30H39FeN3O3
Molecular Weight545.51 g/mol
Exact Mass545.23
IUPAC Nameiron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
SMILESCCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.[Fe]
InChIInChI=1S/3C10H13NO.Fe/c3*1-2-7-11-8-9-5-3-4-6-10(9)12;/h3*3-6,8,11H,2,7H2,1H3;/b3*9-8-;
InChIKeyDSBMMSOZAHFNLK-ZHEKYQLJSA-N
XLogP4.69
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-methyl-9-(10-oxo-1H-benzo[h]quinolin-4-yl)-1H-benzo[h]quinolin-10-one
CID 134368624
CID 145566153
CID 145566153
iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate
CID 5379608
nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379709
cobalt;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379717
copper;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379744
(6Z)-4-methyl-6-[[2-[[(Z)-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc
CID 5385183
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-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
CID 5475136
copper;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475138

Frequently Asked Questions

What is the IUPAC name of iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)?
The IUPAC name of iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one) (CID 5379606) is iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one).
What is the SMILES notation for iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)?
The canonical SMILES for iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one) is CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.CCCN/C=C1/C=CC=CC1=O.[Fe].
What is the InChIKey of iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)?
The InChIKey is DSBMMSOZAHFNLK-ZHEKYQLJSA-N. The full InChI is InChI=1S/3C10H13NO.Fe/c3*1-2-7-11-8-9-5-3-4-6-10(9)12;/h3*3-6,8,11H,2,7H2,1H3;/b3*9-8-;.
What are the key properties of iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)?
iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one) has a molecular weight of 545.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one) is sourced from PubChem (CID 5379606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).