[(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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

C56H57F3N10O6RuS — CID 140687548

About [(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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 140687548) has the molecular formula C56H57F3N10O6RuS and a molecular weight of 1156.27 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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: 140687548
• Molecular Formula: C56H57F3N10O6RuS
• Molecular Weight: 1156.27 g/mol
• Exact Mass: 1156.32
• IUPAC Name: [(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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(C(C)C)C(C)C)cc2)c2ccc(N(C(C)C)C(C)C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H42F3N6.C22H15N3O6.CNS.Ru/c1-21(2)40(22(3)4)25-9-13-27(14-10-25)42(28-15-11-26(12-16-28)41(23(5)6)24(7)8)29-17-18-39-31(19-29)30(37)20-32(38)33(34,35)36;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;/h9-24,37-38H,1-8H3;1-15H;;/q-1;;-1;+2/b30-20-,38-32-;7-3+,8-4+
• InChIKey: YQPSMNOLOHVDJR-IYHOCIJSSA-N
• XLogP: 13.46
• TPSA: 210.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.27
LogP ≤ 5	13.46
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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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 140687548) is [(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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(C(C)C)C(C)C)cc2)c2ccc(N(C(C)C)C(C)C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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 YQPSMNOLOHVDJR-IYHOCIJSSA-N. The full InChI is InChI=1S/C33H42F3N6.C22H15N3O6.CNS.Ru/c1-21(2)40(22(3)4)25-9-13-27(14-10-25)42(28-15-11-26(12-16-28)41(23(5)6)24(7)8)29-17-18-39-31(19-29)30(37)20-32(38)33(34,35)36;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;/h9-24,37-38H,1-8H3;1-15H;;/q-1;;-1;+2/b30-20-,38-32-;7-3+,8-4+;;.

What are the key properties of [(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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 1156.27 g/mol, XLogP of 13.46, 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-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]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 140687548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).