2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)

C51H43F5N10O4RuS — CID 140780305

About 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)

2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) (PubChem CID 140780305) has the molecular formula C51H43F5N10O4RuS and a molecular weight of 1088.10 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+).

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
• PubChem CID: 140780305
• Molecular Formula: C51H43F5N10O4RuS
• Molecular Weight: 1088.10 g/mol
• Exact Mass: 1088.22
• IUPAC Name: 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
• SMILES: CCCCCCc1ccc(-c2nc(-c3cc(C(F)F)n[n-]3)nc(-c3cc(C(F)(F)F)n[n-]3)n2)s1.CCCCCc1ccc(C#Cc2ccc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)nc2)cc1.[Ru+2]
• InChI: InChI=1S/C30H25N3O4.C21H18F5N7S.Ru/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-13-27(32-19-24)29-17-26(37-21-35)18-30(33-29)28-16-25(36-20-34)14-15-31-28;1-2-3-4-5-6-11-7-8-15(34-11)20-28-18(13-9-12(17(22)23)30-31-13)27-19(29-20)14-10-16(33-32-14)21(24,25)26;/h6-9,12-21H,2-5H2,1H3;7-10,17H,2-6H2,1H3;/q;-2;+2
• InChIKey: DMHQRVJVIGCHMF-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 183.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.10
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

The IUPAC name of 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) (CID 140780305) is 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+).

What is the SMILES notation for 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

The canonical SMILES for 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) is CCCCCCc1ccc(-c2nc(-c3cc(C(F)F)n[n-]3)nc(-c3cc(C(F)(F)F)n[n-]3)n2)s1.CCCCCc1ccc(C#Cc2ccc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)nc2)cc1.[Ru+2].

What is the InChIKey of 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

The InChIKey is DMHQRVJVIGCHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4.C21H18F5N7S.Ru/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-13-27(32-19-24)29-17-26(37-21-35)18-30(33-29)28-16-25(36-20-34)14-15-31-28;1-2-3-4-5-6-11-7-8-15(34-11)20-28-18(13-9-12(17(22)23)30-31-13)27-19(29-20)14-10-16(33-32-14)21(24,25)26;/h6-9,12-21H,2-5H2,1H3;7-10,17H,2-6H2,1H3;/q;-2;+2.

What are the key properties of 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)?

2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) has a molecular weight of 1088.10 g/mol, XLogP of 11.12, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)pyrazol-1-id-5-yl]-4-(5-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[2-[4-formyloxy-6-[5-[2-(4-pentylphenyl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+) is sourced from PubChem (CID 140780305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).