nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene

C20H24NiO2 — CID 88698888

IUPACnickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.CC1=C(C)C(=O)C(C)=C(C)C1=O.[Ni]
InChIInChI=1S/C10H12O2.C10H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-9-7-4-5-8(6-7)10(9)3-1;/h1-4H3;1-2,4-5,7-10H,3,6H2;
InChIKeyZXPHZTBCQXUWNO-UHFFFAOYSA-N
MW355.10 g/mol
LogP4.19
Rot. Bonds

About nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene

nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 88698888) has the molecular formula C20H24NiO2 and a molecular weight of 355.10 g/mol. Its IUPAC name is nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Namenickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID88698888
Molecular FormulaC20H24NiO2
Molecular Weight355.10 g/mol
Exact Mass354.11
IUPAC Namenickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.CC1=C(C)C(=O)C(C)=C(C)C1=O.[Ni]
InChIInChI=1S/C10H12O2.C10H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-9-7-4-5-8(6-7)10(9)3-1;/h1-4H3;1-2,4-5,7-10H,3,6H2;
InChIKeyZXPHZTBCQXUWNO-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 88698888) is nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.CC1=C(C)C(=O)C(C)=C(C)C1=O.[Ni].
What is the InChIKey of nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is ZXPHZTBCQXUWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C10H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-9-7-4-5-8(6-7)10(9)3-1;/h1-4H3;1-2,4-5,7-10H,3,6H2;.
What are the key properties of nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene?
nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 355.10 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 88698888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).