[(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C56H47F3N8O6RuS — CID 140701006

About [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

[(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140701006) has the molecular formula C56H47F3N8O6RuS and a molecular weight of 1118.17 g/mol. Its IUPAC name is [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140701006
• Molecular Formula: C56H47F3N8O6RuS
• Molecular Weight: 1118.17 g/mol
• Exact Mass: 1118.23
• IUPAC Name: [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]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=C(\[NH-])c1ccc(C#Cc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C37H36F3N4.C18H11N3O6.CNS.Ru/c1-35(2,3)27-12-18-30(19-13-27)44(31-20-14-28(15-21-31)36(4,5)6)29-16-9-25(10-17-29)7-8-26-11-22-33(43-24-26)32(41)23-34(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;/h9-24,41-42H,1-6H3;1-11H;;/q-1;;-1;+2/b32-23-,42-34-
• InChIKey: OAZZUQLWNCVKRD-WOXUTCAKSA-N
• XLogP: 12.99
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.17
LogP ≤ 5	12.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140701006) is [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]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=C(\[NH-])c1ccc(C#Cc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is OAZZUQLWNCVKRD-WOXUTCAKSA-N. The full InChI is InChI=1S/C37H36F3N4.C18H11N3O6.CNS.Ru/c1-35(2,3)27-12-18-30(19-13-27)44(31-20-14-28(15-21-31)36(4,5)6)29-16-9-25(10-17-29)7-8-26-11-22-33(43-24-26)32(41)23-34(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;/h9-24,41-42H,1-6H3;1-11H;;/q-1;;-1;+2/b32-23-,42-34-;;;.

What are the key properties of [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

[(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1118.17 g/mol, XLogP of 12.99, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[5-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethynyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).