dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)

C66H90N2O8Zn2 — CID 139047279

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

dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine) (PubChem CID 139047279) has the molecular formula C66H90N2O8Zn2 and a molecular weight of 1170.23 g/mol. Its IUPAC name is dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine).

Molecular Properties

• Compound Name: dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)
• PubChem CID: 139047279
• Molecular Formula: C66H90N2O8Zn2
• Molecular Weight: 1170.23 g/mol
• Exact Mass: 1166.53
• IUPAC Name: dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)
• SMILES: 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.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C14H22O2.2C14H20O2.2C5H5N.2Zn/c4*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*7-8,15-16H,1-6H3;2*7-8H,1-6H3;2*1-5H;;/q;;;;;;2*+2/p-4
• InChIKey: UMSVZDBYVOAPMJ-UHFFFAOYSA-J
• XLogP: 13.18
• TPSA: 186.30 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.23
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)?

The IUPAC name of dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine) (CID 139047279) is dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine).

What is the SMILES notation for dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)?

The canonical SMILES for dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine) 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.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.

What is the InChIKey of dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)?

The InChIKey is UMSVZDBYVOAPMJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H22O2.2C14H20O2.2C5H5N.2Zn/c4*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*7-8,15-16H,1-6H3;2*7-8H,1-6H3;2*1-5H;;/q;;;;;;2*+2/p-4.

What are the key properties of dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)?

dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine) has a molecular weight of 1170.23 g/mol, XLogP of 13.18, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine) is sourced from PubChem (CID 139047279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).