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

C84H81F3N10O6RuS — CID 140687260

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

[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140687260) has the molecular formula C84H81F3N10O6RuS and a molecular weight of 1516.77 g/mol. Its IUPAC name is [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140687260
• Molecular Formula: C84H81F3N10O6RuS
• Molecular Weight: 1516.77 g/mol
• Exact Mass: 1516.51
• IUPAC Name: [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• SMILES: O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)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/C61H66F3N6.C22H15N3O6.CNS.Ru/c1-57(2,3)41-13-21-45(22-14-41)68(46-23-15-42(16-24-46)58(4,5)6)49-29-33-51(34-30-49)70(53-37-38-67-55(39-53)54(65)40-56(66)61(62,63)64)52-35-31-50(32-36-52)69(47-25-17-43(18-26-47)59(7,8)9)48-27-19-44(20-28-48)60(10,11)12;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;/h13-40,65-66H,1-12H3;1-15H;;/q-1;;-1;+2/b54-40-,66-56-;7-3+,8-4+
• InChIKey: MLEPILQFWPPXRN-PSWFODSFSA-N
• XLogP: 22.34
• TPSA: 210.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.77
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 140687260) is [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)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)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is MLEPILQFWPPXRN-PSWFODSFSA-N. The full InChI is InChI=1S/C61H66F3N6.C22H15N3O6.CNS.Ru/c1-57(2,3)41-13-21-45(22-14-41)68(46-23-15-42(16-24-46)58(4,5)6)49-29-33-51(34-30-49)70(53-37-38-67-55(39-53)54(65)40-56(66)61(62,63)64)52-35-31-50(32-36-52)69(47-25-17-43(18-26-47)59(7,8)9)48-27-19-44(20-28-48)60(10,11)12;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;/h13-40,65-66H,1-12H3;1-15H;;/q-1;;-1;+2/b54-40-,66-56-;7-3+,8-4+;;.

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

[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1516.77 g/mol, XLogP of 22.34, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).