[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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C64H65F3N8O4RuS — CID 140780511

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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780511) has the molecular formula C64H65F3N8O4RuS and a molecular weight of 1200.41 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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780511
• Molecular Formula: C64H65F3N8O4RuS
• Molecular Weight: 1200.41 g/mol
• Exact Mass: 1200.38
• 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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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.CCCCC(CC)CCc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C45H42N4O4.C18H23F3N3.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;1-3-5-6-13(4-2)7-8-14-9-10-22-15(11-14)16-12-17(24-23-16)18(19,20)21;2-1-3;/h7-30H,1-6H3;9-13H,3-8H2,1-2H3;;/q;2*-1;+2/b8-7+
• InChIKey: SUTFNXVJSBAAKX-SYVONOGFSA-N
• XLogP: 16.44
• TPSA: 156.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.41
LogP ≤ 5	16.44
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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780511) 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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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.CCCCC(CC)CCc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is SUTFNXVJSBAAKX-SYVONOGFSA-N. The full InChI is InChI=1S/C45H42N4O4.C18H23F3N3.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;1-3-5-6-13(4-2)7-8-14-9-10-22-15(11-14)16-12-17(24-23-16)18(19,20)21;2-1-3;/h7-30H,1-6H3;9-13H,3-8H2,1-2H3;;/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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1200.41 g/mol, XLogP of 16.44, 19 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;4-(3-ethylheptyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).