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

C20H26N2NiO2 — CID 5475600

IUPACnickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
SMILESCC(C)N/C=C1/C=CC=CC1=O.CC(C)N/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/2C10H13NO.Ni/c2*1-8(2)11-7-9-5-3-4-6-10(9)12;/h2*3-8,11H,1-2H3;/b2*9-7-;
InChIKeyPJGPQJCPGOTKAG-LHSHWCRNSA-N
MW385.13 g/mol
LogP3.12
Rot. Bonds4

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

nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one) (PubChem CID 5475600) has the molecular formula C20H26N2NiO2 and a molecular weight of 385.13 g/mol. Its IUPAC name is nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one).

Molecular Properties

Compound Namenickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
PubChem CID5475600
Molecular FormulaC20H26N2NiO2
Molecular Weight385.13 g/mol
Exact Mass384.13
IUPAC Namenickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
SMILESCC(C)N/C=C1/C=CC=CC1=O.CC(C)N/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/2C10H13NO.Ni/c2*1-8(2)11-7-9-5-3-4-6-10(9)12;/h2*3-8,11H,1-2H3;/b2*9-7-;
InChIKeyPJGPQJCPGOTKAG-LHSHWCRNSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.13
LogP ≤ 53.12
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 nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)?
The IUPAC name of nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one) (CID 5475600) is nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one).
What is the SMILES notation for nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)?
The canonical SMILES for nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one) is CC(C)N/C=C1/C=CC=CC1=O.CC(C)N/C=C1/C=CC=CC1=O.[Ni].
What is the InChIKey of nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)?
The InChIKey is PJGPQJCPGOTKAG-LHSHWCRNSA-N. The full InChI is InChI=1S/2C10H13NO.Ni/c2*1-8(2)11-7-9-5-3-4-6-10(9)12;/h2*3-8,11H,1-2H3;/b2*9-7-;.
What are the key properties of nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)?
nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one) has a molecular weight of 385.13 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one) is sourced from PubChem (CID 5475600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).