hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate

C162H144N36Ni4O10S-2 — CID 139182817

About hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate

hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate (PubChem CID 139182817) has the molecular formula C162H144N36Ni4O10S-2 and a molecular weight of 3022.01 g/mol. Its IUPAC name is hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate.

Molecular Properties

• Compound Name: hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate
• PubChem CID: 139182817
• Molecular Formula: C162H144N36Ni4O10S-2
• Molecular Weight: 3022.01 g/mol
• Exact Mass: 3016.90
• IUPAC Name: hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate
• SMILES: O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=S(=O)([O-])[O-].[Ni].[Ni].[Ni].[Ni]
• InChI: InChI=1S/6C27H24N6O.4Ni.H2O4S/c6*34-27(32-17-21-7-11-23(12-8-21)30-19-25-5-1-3-15-28-25)33-18-22-9-13-24(14-10-22)31-20-26-6-2-4-16-29-26;;;;;1-5(2,3)4/h6*1-16,19-20H,17-18H2,(H2,32,33,34);;;;;(H2,1,2,3,4)/p-2
• InChIKey: MQHJROORHUGXNF-UHFFFAOYSA-L
• XLogP: 28.52
• TPSA: 630.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 48
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3022.01
LogP ≤ 5	28.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate?

The IUPAC name of hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate (CID 139182817) is hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate.

What is the SMILES notation for hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate?

The canonical SMILES for hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate is O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=C(NCc1ccc(N=Cc2ccccn2)cc1)NCc1ccc(N=Cc2ccccn2)cc1.O=S(=O)([O-])[O-].[Ni].[Ni].[Ni].[Ni].

What is the InChIKey of hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate?

The InChIKey is MQHJROORHUGXNF-UHFFFAOYSA-L. The full InChI is InChI=1S/6C27H24N6O.4Ni.H2O4S/c6*34-27(32-17-21-7-11-23(12-8-21)30-19-25-5-1-3-15-28-25)33-18-22-9-13-24(14-10-22)31-20-26-6-2-4-16-29-26;;;;;1-5(2,3)4/h6*1-16,19-20H,17-18H2,(H2,32,33,34);;;;;(H2,1,2,3,4)/p-2.

What are the key properties of hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate?

hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate has a molecular weight of 3022.01 g/mol, XLogP of 28.52, 48 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(1,3-bis[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]urea);nickel;sulfate is sourced from PubChem (CID 139182817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).