iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)

C32H32Fe2N4O4 — CID 11146681

IUPACiron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)
SMILESO=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O.O=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O.[Fe].[Fe]
InChIInChI=1S/2C16H16N2O2.2Fe/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;/h2*1-8,11-12,17-18H,9-10H2;;/b2*13-11-,14-12-;;
InChIKeyVUXVJDALUNOUHK-WFULNORQSA-N
MW648.32 g/mol
LogP2.64
Rot. Bonds10

About iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)

iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one) (PubChem CID 11146681) has the molecular formula C32H32Fe2N4O4 and a molecular weight of 648.32 g/mol. Its IUPAC name is iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one).

Molecular Properties

Compound Nameiron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)
PubChem CID11146681
Molecular FormulaC32H32Fe2N4O4
Molecular Weight648.32 g/mol
Exact Mass648.11
IUPAC Nameiron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)
SMILESO=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O.O=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O.[Fe].[Fe]
InChIInChI=1S/2C16H16N2O2.2Fe/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;/h2*1-8,11-12,17-18H,9-10H2;;/b2*13-11-,14-12-;;
InChIKeyVUXVJDALUNOUHK-WFULNORQSA-N
XLogP2.64
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.32
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
The IUPAC name of iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one) (CID 11146681) is iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one).
What is the SMILES notation for iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
The canonical SMILES for iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one) is O=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O.O=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O.[Fe].[Fe].
What is the InChIKey of iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
The InChIKey is VUXVJDALUNOUHK-WFULNORQSA-N. The full InChI is InChI=1S/2C16H16N2O2.2Fe/c2*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;/h2*1-8,11-12,17-18H,9-10H2;;/b2*13-11-,14-12-;;.
What are the key properties of iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one) has a molecular weight of 648.32 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis((6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one) is sourced from PubChem (CID 11146681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).