[N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C58H59N9O6RuS — CID 140701073

About [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

[N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140701073) has the molecular formula C58H59N9O6RuS and a molecular weight of 1111.30 g/mol. Its IUPAC name is [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140701073
• Molecular Formula: C58H59N9O6RuS
• Molecular Weight: 1111.30 g/mol
• Exact Mass: 1111.34
• IUPAC Name: [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/N=C(/[NH-])c1cc(-c2ccc(N(c3ccc(CCCCC)cc3)c3ccc(CCCCC)cc3)cc2)ccn1)C(C)(C)C.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C39H48N5.C18H11N3O6.CNS.Ru/c1-6-8-10-12-29-14-20-33(21-15-29)44(34-22-16-30(17-23-34)13-11-9-7-2)35-24-18-31(19-25-35)32-26-27-42-36(28-32)37(40)43-38(41)39(3,4)5;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h14-28H,6-13H2,1-5H3,(H2-,40,41,43);1-11H;;/q-1;;-1;+2
• InChIKey: CJFDLJNPKZFAIS-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 216.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.30
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140701073) is [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/N=C(/[NH-])c1cc(-c2ccc(N(c3ccc(CCCCC)cc3)c3ccc(CCCCC)cc3)cc2)ccn1)C(C)(C)C.[N-]=C=S.[Ru+2].

What is the InChIKey of [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is CJFDLJNPKZFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N5.C18H11N3O6.CNS.Ru/c1-6-8-10-12-29-14-20-33(21-15-29)44(34-22-16-30(17-23-34)13-11-9-7-2)35-24-18-31(19-25-35)32-26-27-42-36(28-32)37(40)43-38(41)39(3,4)5;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h14-28H,6-13H2,1-5H3,(H2-,40,41,43);1-11H;;/q-1;;-1;+2.

What are the key properties of [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

[N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1111.30 g/mol, XLogP of 13.97, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(2,2-dimethylpropanimidoyl)-C-[4-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).