2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)

C43H23F6N9O6RuS3 — CID 153435207

About 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)

2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) (PubChem CID 153435207) has the molecular formula C43H23F6N9O6RuS3 and a molecular weight of 1072.97 g/mol. Its IUPAC name is 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+).

Molecular Properties

• Compound Name: 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
• PubChem CID: 153435207
• Molecular Formula: C43H23F6N9O6RuS3
• Molecular Weight: 1072.97 g/mol
• Exact Mass: 1072.99
• IUPAC Name: 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
• SMILES: FC(F)(F)c1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5sc(-c6cccs6)c6c5OCCO6)s4)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C31H19N3O6S3.C12H4F6N6.Ru/c35-16-39-19-6-8-33-22(13-19)24-15-20(40-17-36)14-23(34-24)21-12-18(5-7-32-21)25-3-4-27(42-25)31-29-28(37-9-10-38-29)30(43-31)26-2-1-11-41-26;13-11(14,15)8-3-6(21-23-8)5-1-2-19-10(20-5)7-4-9(24-22-7)12(16,17)18;/h1-8,11-17H,9-10H2;1-4H;/q;-2;+2
• InChIKey: JUUZSUYDQMIBJE-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 189.49 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.97
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

The IUPAC name of 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) (CID 153435207) is 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+).

What is the SMILES notation for 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

The canonical SMILES for 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) is FC(F)(F)c1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5sc(-c6cccs6)c6c5OCCO6)s4)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

The InChIKey is JUUZSUYDQMIBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O6S3.C12H4F6N6.Ru/c35-16-39-19-6-8-33-22(13-19)24-15-20(40-17-36)14-23(34-24)21-12-18(5-7-32-21)25-3-4-27(42-25)31-29-28(37-9-10-38-29)30(43-31)26-2-1-11-41-26;13-11(14,15)8-3-6(21-23-8)5-1-2-19-10(20-5)7-4-9(24-22-7)12(16,17)18;/h1-8,11-17H,9-10H2;1-4H;/q;-2;+2.

What are the key properties of 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) has a molecular weight of 1072.97 g/mol, XLogP of 9.78, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) is sourced from PubChem (CID 153435207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).