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

C56H49F3N8O4RuS3 — CID 153435256

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

[(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435256) has the molecular formula C56H49F3N8O4RuS3 and a molecular weight of 1152.32 g/mol. Its IUPAC name is [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435256
• Molecular Formula: C56H49F3N8O4RuS3
• Molecular Weight: 1152.32 g/mol
• Exact Mass: 1152.20
• IUPAC Name: [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H32F3N4.C26H17N3O4S2.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;2-1-3;/h7-18,33-34H,1-6H3;2-15H,1H3;;/q-1;;-1;+2/b24-18-,34-26-
• InChIKey: WROIHDDPJFVXPQ-PPNIUPCMSA-N
• XLogP: 15.82
• TPSA: 177.35 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	1152.32
LogP ≤ 5	15.82
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 [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435256) is [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

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

The InChIKey is WROIHDDPJFVXPQ-PPNIUPCMSA-N. The full InChI is InChI=1S/C29H32F3N4.C26H17N3O4S2.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;2-1-3;/h7-18,33-34H,1-6H3;2-15H,1H3;;/q-1;;-1;+2/b24-18-,34-26-;;;.

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

[(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1152.32 g/mol, XLogP of 15.82, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).