decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)

C90H46Cl20Gd2N4Ni2O20 — CID 139142232

About decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)

decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine) (PubChem CID 139142232) has the molecular formula C90H46Cl20Gd2N4Ni2O20 and a molecular weight of 2644.31 g/mol. Its IUPAC name is decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine).

Molecular Properties

• Compound Name: decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)
• PubChem CID: 139142232
• Molecular Formula: C90H46Cl20Gd2N4Ni2O20
• Molecular Weight: 2644.31 g/mol
• Exact Mass: 2633.37
• IUPAC Name: decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)
• SMILES: O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.[Gd+2].[Gd+3].[Ni+2].[Ni+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C10H8N2.10C7H4Cl2O2.2Gd.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;10*8-5-1-4(7(10)11)2-6(9)3-5;;;;/h2*1-8H;10*1-3H,(H,10,11);;;;/q;;;;;;;;;;;;+2;+3;+2;+3/p-10
• InChIKey: VROYSEICOFCZSW-UHFFFAOYSA-D
• XLogP: 17.85
• TPSA: 452.86 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2644.31
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)?

The IUPAC name of decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine) (CID 139142232) is decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine).

What is the SMILES notation for decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)?

The canonical SMILES for decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine) is O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.O=C([O-])c1cc(Cl)cc(Cl)c1.[Gd+2].[Gd+3].[Ni+2].[Ni+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)?

The InChIKey is VROYSEICOFCZSW-UHFFFAOYSA-D. The full InChI is InChI=1S/2C10H8N2.10C7H4Cl2O2.2Gd.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;10*8-5-1-4(7(10)11)2-6(9)3-5;;;;/h2*1-8H;10*1-3H,(H,10,11);;;;/q;;;;;;;;;;;;+2;+3;+2;+3/p-10.

What are the key properties of decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine)?

decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine) has a molecular weight of 2644.31 g/mol, XLogP of 17.85, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for decakis(3,5-dichlorobenzoate);gadolinium(2+);gadolinium(3+);nickel(2+);nickel(3+);bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139142232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).