dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate

C35H36Cl2GdN7O11 — CID 139202347

About dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate

dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate (PubChem CID 139202347) has the molecular formula C35H36Cl2GdN7O11 and a molecular weight of 958.87 g/mol. Its IUPAC name is dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate.

Molecular Properties

• Compound Name: dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate
• PubChem CID: 139202347
• Molecular Formula: C35H36Cl2GdN7O11
• Molecular Weight: 958.87 g/mol
• Exact Mass: 958.11
• IUPAC Name: dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate
• SMILES: CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.ClCCl.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3]
• InChI: InChI=1S/C34H34N4O2.CH2Cl2.Gd.3NO3/c1-5-23-9-17-27(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;;3*2-1(3)4/h9-22H,5-8H2,1-4H3;1H2;;;;/q;;+3;3*-1
• InChIKey: GGJWCFAMJDIIOJ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 265.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.87
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate?

The IUPAC name of dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate (CID 139202347) is dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate.

What is the SMILES notation for dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate?

The canonical SMILES for dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate is CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.ClCCl.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Gd+3].

What is the InChIKey of dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate?

The InChIKey is GGJWCFAMJDIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2.CH2Cl2.Gd.3NO3/c1-5-23-9-17-27(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;;3*2-1(3)4/h9-22H,5-8H2,1-4H3;1H2;;;;/q;;+3;3*-1.

What are the key properties of dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate?

dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate has a molecular weight of 958.87 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;gadolinium(3+);trinitrate is sourced from PubChem (CID 139202347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).