bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)

C102H84Gd2N6O14 — CID 139073044

About bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)

bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline) (PubChem CID 139073044) has the molecular formula C102H84Gd2N6O14 and a molecular weight of 1932.32 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline).

Molecular Properties

• Compound Name: bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)
• PubChem CID: 139073044
• Molecular Formula: C102H84Gd2N6O14
• Molecular Weight: 1932.32 g/mol
• Exact Mass: 1932.45
• IUPAC Name: bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)
• SMILES: CN(C)C=O.CN(C)C=O.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[Gd+3].[Gd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/2C12H8N2.6C12H10O2.2C3H7NO.2Gd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;2*1-4(2)3-5;;/h2*1-8H;6*1-7H,8H2,(H,13,14);2*3H,1-2H3;;/q;;;;;;;;;;2*+3/p-6
• InChIKey: JNXAPFPGZFCNBU-UHFFFAOYSA-H
• XLogP: 11.77
• TPSA: 332.96 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.32
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)?

The IUPAC name of bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline) (CID 139073044) is bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline).

What is the SMILES notation for bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)?

The canonical SMILES for bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline) is CN(C)C=O.CN(C)C=O.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[Gd+3].[Gd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)?

The InChIKey is JNXAPFPGZFCNBU-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C12H10O2.2C3H7NO.2Gd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;2*1-4(2)3-5;;/h2*1-8H;6*1-7H,8H2,(H,13,14);2*3H,1-2H3;;/q;;;;;;;;;;2*+3/p-6.

What are the key properties of bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline)?

bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline) has a molecular weight of 1932.32 g/mol, XLogP of 11.77, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,N-dimethylformamide);bis(gadolinium(3+));hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139073044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).