bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper

C22H30CuN2O2 — CID 5475597

IUPACbis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESCC(C)(C)N/C=C1/C=CC=CC1=O.CC(C)(C)N/C=C1/C=CC=CC1=O.[Cu]
InChIInChI=1S/2C11H15NO.Cu/c2*1-11(2,3)12-8-9-6-4-5-7-10(9)13;/h2*4-8,12H,1-3H3;/b2*9-8-;
InChIKeySPOOSVZEGUOXFD-YJMDFNLSSA-N
MW418.04 g/mol
LogP3.90
Rot. Bonds2

About bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper

bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper (PubChem CID 5475597) has the molecular formula C22H30CuN2O2 and a molecular weight of 418.04 g/mol. Its IUPAC name is bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper.

Molecular Properties

Compound Namebis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
PubChem CID5475597
Molecular FormulaC22H30CuN2O2
Molecular Weight418.04 g/mol
Exact Mass417.16
IUPAC Namebis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESCC(C)(C)N/C=C1/C=CC=CC1=O.CC(C)(C)N/C=C1/C=CC=CC1=O.[Cu]
InChIInChI=1S/2C11H15NO.Cu/c2*1-11(2,3)12-8-9-6-4-5-7-10(9)13;/h2*4-8,12H,1-3H3;/b2*9-8-;
InChIKeySPOOSVZEGUOXFD-YJMDFNLSSA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(salicylidene)ethylenediaminocobalt(II)
CID 11012797
Disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 59977943
Cobalt;6-[[[2-methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379363
Copper;6-[[[2-methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379395
iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5379606
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
6-[[[2-Methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one;palladium
CID 5379751
(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;(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5462857
copper;bis((6Z)-6-(methylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5473425

Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The IUPAC name of bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper (CID 5475597) is bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper.
What is the SMILES notation for bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The canonical SMILES for bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper is CC(C)(C)N/C=C1/C=CC=CC1=O.CC(C)(C)N/C=C1/C=CC=CC1=O.[Cu].
What is the InChIKey of bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The InChIKey is SPOOSVZEGUOXFD-YJMDFNLSSA-N. The full InChI is InChI=1S/2C11H15NO.Cu/c2*1-11(2,3)12-8-9-6-4-5-7-10(9)13;/h2*4-8,12H,1-3H3;/b2*9-8-;.
What are the key properties of bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper has a molecular weight of 418.04 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper is sourced from PubChem (CID 5475597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).