chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C45H42ClF3N6RuS2 — CID 140780369

About chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780369) has the molecular formula C45H42ClF3N6RuS2 and a molecular weight of 924.52 g/mol. Its IUPAC name is chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 140780369
• Molecular Formula: C45H42ClF3N6RuS2
• Molecular Weight: 924.52 g/mol
• Exact Mass: 924.16
• IUPAC Name: chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCc1ccnc(-c2cc(CC)cc(-c3cc(C#Cc4ccc(C)s4)ccn3)n2)c1.Cl[Ru+]
• InChI: InChI=1S/C26H23N3S.C19H19F3N3S.ClH.Ru/c1-4-19-10-12-27-23(14-19)25-15-20(5-2)16-26(29-25)24-17-21(11-13-28-24)7-9-22-8-6-18(3)30-22;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;;/h6,8,10-17H,4-5H2,1-3H3;7-12H,2-6H2,1H3;1H;/q;-1;;+2/p-1
• InChIKey: PZSFKHODKKFPQM-UHFFFAOYSA-M
• XLogP: 12.76
• TPSA: 78.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.52
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780369) is chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCc1ccnc(-c2cc(CC)cc(-c3cc(C#Cc4ccc(C)s4)ccn3)n2)c1.Cl[Ru+].

What is the InChIKey of chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is PZSFKHODKKFPQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23N3S.C19H19F3N3S.ClH.Ru/c1-4-19-10-12-27-23(14-19)25-15-20(5-2)16-26(29-25)24-17-21(11-13-28-24)7-9-22-8-6-18(3)30-22;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;;/h6,8,10-17H,4-5H2,1-3H3;7-12H,2-6H2,1H3;1H;/q;-1;;+2/p-1.

What are the key properties of chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 924.52 g/mol, XLogP of 12.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chlororuthenium(1+);4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).