bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc

C38H50N2O4Zn — CID 139047280

IUPACbis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.[Zn].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H20O2.2C5H5N.Zn/c2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*1-2-4-6-5-3-1;/h2*7-8H,1-6H3;2*1-5H;
InChIKeyLAYGRYRUIMMQOD-UHFFFAOYSA-N
MW664.22 g/mol
LogP8.33
Rot. Bonds

About bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc

bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc (PubChem CID 139047280) has the molecular formula C38H50N2O4Zn and a molecular weight of 664.22 g/mol. Its IUPAC name is bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc.

Molecular Properties

Compound Namebis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc
PubChem CID139047280
Molecular FormulaC38H50N2O4Zn
Molecular Weight664.22 g/mol
Exact Mass662.31
IUPAC Namebis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.[Zn].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H20O2.2C5H5N.Zn/c2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*1-2-4-6-5-3-1;/h2*7-8H,1-6H3;2*1-5H;
InChIKeyLAYGRYRUIMMQOD-UHFFFAOYSA-N
XLogP8.33
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.22
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylene)cyclohexanone
CID 2059132
(2Z,6E)-4-methyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
CID 2320898
Mcb-613
CID 2175947
(3Z,5E)-1-Methyl-3,5-bis[(pyridin-3-YL)methylidene]piperidin-4-one
CID 2265240
(3E,5E)-1-Methyl-3,5-bis(3-pyridinylmethylene)-4-piperidinone
CID 2265242
4-Methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
CID 3639762
2,6-Bis(3-pyridylmethylene)cyclohexan-1-one
CID 5322711
Mls000766145
CID 5382674
Uhlmt-72
CID 6518906

Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc?
The IUPAC name of bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc (CID 139047280) is bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc.
What is the SMILES notation for bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc?
The canonical SMILES for bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc is CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.[Zn].c1ccncc1.c1ccncc1.
What is the InChIKey of bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc?
The InChIKey is LAYGRYRUIMMQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O2.2C5H5N.Zn/c2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*1-2-4-6-5-3-1;/h2*7-8H,1-6H3;2*1-5H;.
What are the key properties of bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc?
bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc has a molecular weight of 664.22 g/mol, XLogP of 8.33, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);zinc is sourced from PubChem (CID 139047280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).