[2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate

C55H47F3N8O4RuS — CID 140780470

About [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate

[2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate (PubChem CID 140780470) has the molecular formula C55H47F3N8O4RuS and a molecular weight of 1074.16 g/mol. Its IUPAC name is [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate
• PubChem CID: 140780470
• Molecular Formula: C55H47F3N8O4RuS
• Molecular Weight: 1074.16 g/mol
• Exact Mass: 1074.24
• IUPAC Name: [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate
• SMILES: CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C45H42N4O4.C9H5F3N3.CNS.Ru/c1-44(2,3)33-11-17-36(18-12-33)49(37-19-13-34(14-20-37)45(4,5)6)35-15-9-31(10-16-35)7-8-32-21-23-46-40(25-32)42-27-39(53-30-51)28-43(48-42)41-26-38(52-29-50)22-24-47-41;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2-1-3;/h7-30H,1-6H3;1-5H;;/q;2*-1;+2/b8-7+
• InChIKey: CUOTVLQNIBSJHI-SYVONOGFSA-N
• XLogP: 13.29
• TPSA: 156.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.16
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

The IUPAC name of [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate (CID 140780470) is [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate.

What is the SMILES notation for [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

The canonical SMILES for [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

The InChIKey is CUOTVLQNIBSJHI-SYVONOGFSA-N. The full InChI is InChI=1S/C45H42N4O4.C9H5F3N3.CNS.Ru/c1-44(2,3)33-11-17-36(18-12-33)49(37-19-13-34(14-20-37)45(4,5)6)35-15-9-31(10-16-35)7-8-32-21-23-46-40(25-32)42-27-39(53-30-51)28-43(48-42)41-26-38(52-29-50)22-24-47-41;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2-1-3;/h7-30H,1-6H3;1-5H;;/q;2*-1;+2/b8-7+;;;.

What are the key properties of [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate?

[2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate has a molecular weight of 1074.16 g/mol, XLogP of 13.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate is sourced from PubChem (CID 140780470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).