9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

C49H35F3N8O6RuS — CID 153445594

About 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153445594) has the molecular formula C49H35F3N8O6RuS and a molecular weight of 1022.00 g/mol. Its IUPAC name is 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153445594
• Molecular Formula: C49H35F3N8O6RuS
• Molecular Weight: 1022.00 g/mol
• Exact Mass: 1022.14
• IUPAC Name: 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC1(C)c2ccccc2N(c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c2ccccc21.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H18F3N4.C24H17N3O6.CNS.Ru/c1-23(2)16-7-3-5-9-20(16)31(21-10-6-4-8-17(21)23)15-11-12-28-18(13-15)19-14-22(30-29-19)24(25,26)27;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h3-14H,1-2H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+
• InChIKey: ZCTDVYIMCHWTIR-MRJVUAMVSA-N
• XLogP: 10.52
• TPSA: 182.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.00
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445594) is 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is CC1(C)c2ccccc2N(c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c2ccccc21.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is ZCTDVYIMCHWTIR-MRJVUAMVSA-N. The full InChI is InChI=1S/C24H18F3N4.C24H17N3O6.CNS.Ru/c1-23(2)16-7-3-5-9-20(16)31(21-10-6-4-8-17(21)23)15-11-12-28-18(13-15)19-14-22(30-29-19)24(25,26)27;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h3-14H,1-2H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;.

What are the key properties of 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1022.00 g/mol, XLogP of 10.52, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]acridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).