2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

C50H44F3N7O6RuS — CID 153445747

About 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (PubChem CID 153445747) has the molecular formula C50H44F3N7O6RuS and a molecular weight of 1029.08 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• PubChem CID: 153445747
• Molecular Formula: C50H44F3N7O6RuS
• Molecular Weight: 1029.08 g/mol
• Exact Mass: 1029.21
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• SMILES: CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(C(C)(C)C)cc2)n1.O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C28H29F3N4S.C22H15N3O6.Ru/c1-5-6-7-8-9-18-14-15-36-25(18)23-16-21(22-17-24(35-34-22)28(29,30)31)32-26(33-23)19-10-12-20(13-11-19)27(2,3)4;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;/h10,12-17H,5-9H2,1-4H3;1-15H;/q-2;;+2/b;7-3+,8-4+
• InChIKey: AZGDPYHPCQBHPS-IZBOESRASA-N
• XLogP: 11.16
• TPSA: 170.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.08
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (CID 153445747) is 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(C(C)(C)C)cc2)n1.O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The InChIKey is AZGDPYHPCQBHPS-IZBOESRASA-N. The full InChI is InChI=1S/C28H29F3N4S.C22H15N3O6.Ru/c1-5-6-7-8-9-18-14-15-36-25(18)23-16-21(22-17-24(35-34-22)28(29,30)31)32-26(33-23)19-10-12-20(13-11-19)27(2,3)4;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;/h10,12-17H,5-9H2,1-4H3;1-15H;/q-2;;+2/b;7-3+,8-4+;.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) has a molecular weight of 1029.08 g/mol, XLogP of 11.16, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is sourced from PubChem (CID 153445747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).