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

C58H47F3N8O6RuS — CID 140687190

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

[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate (PubChem CID 140687190) has the molecular formula C58H47F3N8O6RuS and a molecular weight of 1142.19 g/mol. Its IUPAC name is [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140687190
• Molecular Formula: C58H47F3N8O6RuS
• Molecular Weight: 1142.19 g/mol
• Exact Mass: 1142.23
• IUPAC Name: [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate
• SMILES: O=COC#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C#COC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H36F3N4.C22H11N3O6.CNS.Ru/c1-33(2,3)25-9-15-28(16-10-25)42(29-17-11-26(12-18-29)34(4,5)6)27-13-7-23(8-14-27)24-19-20-41-31(21-24)30(39)22-32(40)35(36,37)38;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;2-1-3;/h7-22,39-40H,1-6H3;1-2,5-6,9-15H;;/q-1;;-1;+2/b30-22-,40-32-
• InChIKey: WQBPZYSPJJDEHY-FUNLNKOYSA-N
• XLogP: 13.15
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.19
LogP ≤ 5	13.15
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-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate (CID 140687190) is [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate is O=COC#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C#COC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

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

The InChIKey is WQBPZYSPJJDEHY-FUNLNKOYSA-N. The full InChI is InChI=1S/C35H36F3N4.C22H11N3O6.CNS.Ru/c1-33(2,3)25-9-15-28(16-10-25)42(29-17-11-26(12-18-29)34(4,5)6)27-13-7-23(8-14-27)24-19-20-41-31(21-24)30(39)22-32(40)35(36,37)38;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;2-1-3;/h7-22,39-40H,1-6H3;1-2,5-6,9-15H;;/q-1;;-1;+2/b30-22-,40-32-;;;.

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

[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate has a molecular weight of 1142.19 g/mol, XLogP of 13.15, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).