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

C49H49N9O6RuS — CID 140701020

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

[N-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140701020) has the molecular formula C49H49N9O6RuS and a molecular weight of 993.12 g/mol. Its IUPAC name is [N-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140701020
• Molecular Formula: C49H49N9O6RuS
• Molecular Weight: 993.12 g/mol
• Exact Mass: 993.26
• IUPAC Name: [N-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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(C)\N=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)ccn1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H38N5.C18H11N3O6.CNS.Ru/c1-4-6-8-10-24-12-16-26(17-13-24)35(27-18-14-25(15-19-27)11-9-7-5-2)28-20-21-33-29(22-28)30(32)34-23(3)31;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;/h12-22H,4-11H2,1-3H3,(H2-,31,32,34);1-11H;;/q-1;;-1;+2
• InChIKey: RNRMEQMDYGYRHB-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 216.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.12
LogP ≤ 5	11.28
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-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]carbonimidoyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140701020) is [N-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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(C)\N=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)ccn1.[N-]=C=S.[Ru+2].

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

The InChIKey is RNRMEQMDYGYRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N5.C18H11N3O6.CNS.Ru/c1-4-6-8-10-24-12-16-26(17-13-24)35(27-18-14-25(15-19-27)11-9-7-5-2)28-20-21-33-29(22-28)30(32)34-23(3)31;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;/h12-22H,4-11H2,1-3H3,(H2-,31,32,34);1-11H;;/q-1;;-1;+2.

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

[N-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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 993.12 g/mol, XLogP of 11.28, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [N-ethanimidoyl-C-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-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 140701020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).