[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C56H51F3N8O6RuS — CID 140701143

About [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140701143) has the molecular formula C56H51F3N8O6RuS and a molecular weight of 1122.20 g/mol. Its IUPAC name is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140701143
• Molecular Formula: C56H51F3N8O6RuS
• Molecular Weight: 1122.20 g/mol
• Exact Mass: 1122.26
• IUPAC Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(N(c3ccc(CCCCC)cc3)c3ccc(CCCCC)cc3)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C37H40F3N4.C18H11N3O6.CNS.Ru/c1-3-5-7-9-27-11-18-31(19-12-27)44(32-20-13-28(14-21-32)10-8-6-4-2)33-22-15-29(16-23-33)30-17-24-35(43-26-30)34(41)25-36(42)37(38,39)40;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;/h11-26,41-42H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2/b34-25-,42-36-
• InChIKey: CHMOEUINFAKKDT-VZNDVDEOSA-N
• XLogP: 14.13
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.20
LogP ≤ 5	14.13
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 140701143) is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(N(c3ccc(CCCCC)cc3)c3ccc(CCCCC)cc3)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is CHMOEUINFAKKDT-VZNDVDEOSA-N. The full InChI is InChI=1S/C37H40F3N4.C18H11N3O6.CNS.Ru/c1-3-5-7-9-27-11-18-31(19-12-27)44(32-20-13-28(14-21-32)10-8-6-4-2)33-22-15-29(16-23-33)30-17-24-35(43-26-30)34(41)25-36(42)37(38,39)40;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;/h11-26,41-42H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2/b34-25-,42-36-;;;.

What are the key properties of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1122.20 g/mol, XLogP of 14.13, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140701143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).