[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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C52H35F3N8O6RuS — CID 140701095

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-phenyl-N-(4-phenylphenyl)anilino)-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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140701095) has the molecular formula C52H35F3N8O6RuS and a molecular weight of 1058.03 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-phenyl-N-(4-phenylphenyl)anilino)-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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140701095
• Molecular Formula: C52H35F3N8O6RuS
• Molecular Weight: 1058.03 g/mol
• Exact Mass: 1058.14
• 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-phenyl-N-(4-phenylphenyl)anilino)-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(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H24F3N4.C18H11N3O6.CNS.Ru/c34-33(35,36)32(38)21-30(37)31-20-19-29(22-39-31)40(27-15-11-25(12-16-27)23-7-3-1-4-8-23)28-17-13-26(14-18-28)24-9-5-2-6-10-24;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;/h1-22,37-38H;1-11H;;/q-1;;-1;+2/b30-21-,38-32-
• InChIKey: XNGAUUYSCQLVHK-RBMAPIJHSA-N
• XLogP: 12.33
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.03
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-phenyl-N-(4-phenylphenyl)anilino)-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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 140701095) 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-phenyl-N-(4-phenylphenyl)anilino)-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-phenyl-N-(4-phenylphenyl)anilino)-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-phenyl-N-(4-phenylphenyl)anilino)-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(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is XNGAUUYSCQLVHK-RBMAPIJHSA-N. The full InChI is InChI=1S/C33H24F3N4.C18H11N3O6.CNS.Ru/c34-33(35,36)32(38)21-30(37)31-20-19-29(22-39-31)40(27-15-11-25(12-16-27)23-7-3-1-4-8-23)28-17-13-26(14-18-28)24-9-5-2-6-10-24;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;/h1-22,37-38H;1-11H;;/q-1;;-1;+2/b30-21-,38-32-;;;.

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-phenyl-N-(4-phenylphenyl)anilino)-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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1058.03 g/mol, XLogP of 12.33, 15 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-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140701095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).