dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene

C70H60N12O12Zn2 — CID 139177647

About dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene

dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene (PubChem CID 139177647) has the molecular formula C70H60N12O12Zn2 and a molecular weight of 1392.10 g/mol. Its IUPAC name is dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene.

Molecular Properties

• Compound Name: dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene
• PubChem CID: 139177647
• Molecular Formula: C70H60N12O12Zn2
• Molecular Weight: 1392.10 g/mol
• Exact Mass: 1388.30
• IUPAC Name: dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene
• SMILES: CO.CO.CO.CO.Cc1ccccc1.Cc1ccccc1.N#Cc1ccc(C(=O)[O-])nc1.N#Cc1ccc(C(=O)[O-])nc1.N#Cc1ccc(C(=O)[O-])nc1.N#Cc1ccc(C(=O)[O-])nc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/2C12H8N2.4C7H4N2O2.2C7H8.4CH4O.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-3-5-1-2-6(7(10)11)9-4-5;2*1-7-5-3-2-4-6-7;4*1-2;;/h2*1-8H;4*1-2,4H,(H,10,11);2*2-6H,1H3;4*2H,1H3;;/q;;;;;;;;;;;;2*+2/p-4
• InChIKey: QIBWWHPECKTPCR-UHFFFAOYSA-J
• XLogP: 5.25
• TPSA: 439.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.10
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene?

The IUPAC name of dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene (CID 139177647) is dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene.

What is the SMILES notation for dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene?

The canonical SMILES for dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene is CO.CO.CO.CO.Cc1ccccc1.Cc1ccccc1.N#Cc1ccc(C(=O)[O-])nc1.N#Cc1ccc(C(=O)[O-])nc1.N#Cc1ccc(C(=O)[O-])nc1.N#Cc1ccc(C(=O)[O-])nc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene?

The InChIKey is QIBWWHPECKTPCR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C7H4N2O2.2C7H8.4CH4O.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-3-5-1-2-6(7(10)11)9-4-5;2*1-7-5-3-2-4-6-7;4*1-2;;/h2*1-8H;4*1-2,4H,(H,10,11);2*2-6H,1H3;4*2H,1H3;;/q;;;;;;;;;;;;2*+2/p-4.

What are the key properties of dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene?

dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene has a molecular weight of 1392.10 g/mol, XLogP of 5.25, 4 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;tetrakis(5-cyanopyridine-2-carboxylate);methanol;bis(1,10-phenanthroline);toluene is sourced from PubChem (CID 139177647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).