bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel

C26H34N2NiO2 — CID 5475606

IUPACbis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC=C/C1=C/NC1CCCCC1.O=C1C=CC=C/C1=C/NC1CCCCC1.[Ni]
InChIInChI=1S/2C13H17NO.Ni/c2*15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h2*4-6,9-10,12,14H,1-3,7-8H2;/b2*11-10-;
InChIKeyLAOXCXZLCSXLRR-DEZACRSWSA-N
MW465.26 g/mol
LogP4.97
Rot. Bonds4

About bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel

bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 5475606) has the molecular formula C26H34N2NiO2 and a molecular weight of 465.26 g/mol. Its IUPAC name is bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

Compound Namebis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
PubChem CID5475606
Molecular FormulaC26H34N2NiO2
Molecular Weight465.26 g/mol
Exact Mass464.20
IUPAC Namebis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC=C/C1=C/NC1CCCCC1.O=C1C=CC=C/C1=C/NC1CCCCC1.[Ni]
InChIInChI=1S/2C13H17NO.Ni/c2*15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h2*4-6,9-10,12,14H,1-3,7-8H2;/b2*11-10-;
InChIKeyLAOXCXZLCSXLRR-DEZACRSWSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The IUPAC name of bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 5475606) is bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.
What is the SMILES notation for bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The canonical SMILES for bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is O=C1C=CC=C/C1=C/NC1CCCCC1.O=C1C=CC=C/C1=C/NC1CCCCC1.[Ni].
What is the InChIKey of bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The InChIKey is LAOXCXZLCSXLRR-DEZACRSWSA-N. The full InChI is InChI=1S/2C13H17NO.Ni/c2*15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h2*4-6,9-10,12,14H,1-3,7-8H2;/b2*11-10-;.
What are the key properties of bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 465.26 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 5475606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).