hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate

C138H120N36Ni4O10S-2 — CID 139121128

About hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate

hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate (PubChem CID 139121128) has the molecular formula C138H120N36Ni4O10S-2 and a molecular weight of 2709.56 g/mol. Its IUPAC name is hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate.

Molecular Properties

• Compound Name: hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate
• PubChem CID: 139121128
• Molecular Formula: C138H120N36Ni4O10S-2
• Molecular Weight: 2709.56 g/mol
• Exact Mass: 2704.71
• IUPAC Name: hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate
• SMILES: O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=S(=O)([O-])[O-].[Ni].[Ni].[Ni].[Ni]
• InChI: InChI=1S/6C23H20N6O.4Ni.H2O4S/c6*30-23(28-15-17-7-9-21(26-13-17)19-5-1-3-11-24-19)29-16-18-8-10-22(27-14-18)20-6-2-4-12-25-20;;;;;1-5(2,3)4/h6*1-14H,15-16H2,(H2,28,29,30);;;;;(H2,1,2,3,4)/p-2
• InChIKey: HOSZARSUYZBGMA-UHFFFAOYSA-L
• XLogP: 20.25
• TPSA: 636.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2709.56
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate?

The IUPAC name of hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate (CID 139121128) is hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate.

What is the SMILES notation for hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate?

The canonical SMILES for hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate is O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=C(NCc1ccc(-c2ccccn2)nc1)NCc1ccc(-c2ccccn2)nc1.O=S(=O)([O-])[O-].[Ni].[Ni].[Ni].[Ni].

What is the InChIKey of hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate?

The InChIKey is HOSZARSUYZBGMA-UHFFFAOYSA-L. The full InChI is InChI=1S/6C23H20N6O.4Ni.H2O4S/c6*30-23(28-15-17-7-9-21(26-13-17)19-5-1-3-11-24-19)29-16-18-8-10-22(27-14-18)20-6-2-4-12-25-20;;;;;1-5(2,3)4/h6*1-14H,15-16H2,(H2,28,29,30);;;;;(H2,1,2,3,4)/p-2.

What are the key properties of hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate?

hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate has a molecular weight of 2709.56 g/mol, XLogP of 20.25, 36 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate is sourced from PubChem (CID 139121128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).