2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)

C58H47F6N9O4Ru — CID 140780478

About 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)

2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+) (PubChem CID 140780478) has the molecular formula C58H47F6N9O4Ru and a molecular weight of 1149.13 g/mol. Its IUPAC name is 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+).

Molecular Properties

• Compound Name: 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)
• PubChem CID: 140780478
• Molecular Formula: C58H47F6N9O4Ru
• Molecular Weight: 1149.13 g/mol
• Exact Mass: 1149.27
• IUPAC Name: 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)
• 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(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.[Ru+2]
• InChI: InChI=1S/C45H42N4O4.C13H5F6N5.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;14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;/h7-30H,1-6H3;1-5H;/q;-2;+2/b8-7+
• InChIKey: CPOOIJSQCXWJFS-MIIBGCIDSA-N
• XLogP: 13.67
• TPSA: 161.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.13
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)?

The IUPAC name of 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+) (CID 140780478) is 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+).

What is the SMILES notation for 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)?

The canonical SMILES for 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+) 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(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.[Ru+2].

What is the InChIKey of 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)?

The InChIKey is CPOOIJSQCXWJFS-MIIBGCIDSA-N. The full InChI is InChI=1S/C45H42N4O4.C13H5F6N5.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;14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;/h7-30H,1-6H3;1-5H;/q;-2;+2/b8-7+;;.

What are the key properties of 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+)?

2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+) has a molecular weight of 1149.13 g/mol, XLogP of 13.67, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[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+) is sourced from PubChem (CID 140780478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).