zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate

C69H72Cl2N10O11Zn — CID 139202348

About zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate

zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate (PubChem CID 139202348) has the molecular formula C69H72Cl2N10O11Zn and a molecular weight of 1353.69 g/mol. Its IUPAC name is zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate.

Molecular Properties

• Compound Name: zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate
• PubChem CID: 139202348
• Molecular Formula: C69H72Cl2N10O11Zn
• Molecular Weight: 1353.69 g/mol
• Exact Mass: 1350.41
• IUPAC Name: zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate
• SMILES: CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.ClCCl.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2]
• InChI: InChI=1S/2C34H34N4O2.CH2Cl2.2NO3.H2O.Zn/c2*1-5-23-9-17-27(18-10-23)37(7-3)33(39)29-21-15-25-13-14-26-16-22-30(36-32(26)31(25)35-29)34(40)38(8-4)28-19-11-24(6-2)12-20-28;2-1-3;2*2-1(3)4;;/h2*9-22H,5-8H2,1-4H3;1H2;;;1H2;/q;;;2*-1;;+2
• InChIKey: WXDBDHFPVIXSKP-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 296.70 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.69
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate?

The IUPAC name of zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate (CID 139202348) is zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate.

What is the SMILES notation for zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate?

The canonical SMILES for zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate is CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.ClCCl.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].

What is the InChIKey of zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate?

The InChIKey is WXDBDHFPVIXSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H34N4O2.CH2Cl2.2NO3.H2O.Zn/c2*1-5-23-9-17-27(18-10-23)37(7-3)33(39)29-21-15-25-13-14-26-16-22-30(36-32(26)31(25)35-29)34(40)38(8-4)28-19-11-24(6-2)12-20-28;2-1-3;2*2-1(3)4;;/h2*9-22H,5-8H2,1-4H3;1H2;;;1H2;/q;;;2*-1;;+2.

What are the key properties of zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate?

zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate has a molecular weight of 1353.69 g/mol, XLogP of 14.60, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);dinitrate;hydrate is sourced from PubChem (CID 139202348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).