N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C46H45F3N8O4RuS2 — CID 140780426

About N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780426) has the molecular formula C46H45F3N8O4RuS2 and a molecular weight of 996.12 g/mol. Its IUPAC name is N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780426
• Molecular Formula: C46H45F3N8O4RuS2
• Molecular Weight: 996.12 g/mol
• Exact Mass: 996.20
• IUPAC Name: N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCN(CCCCCC)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccc(C#Cc2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H15N3O4S.C21H30F3N4.CNS.Ru/c1-16-2-4-20(32-16)5-3-17-6-8-25-21(10-17)23-12-19(31-15-29)13-24(27-23)22-11-18(30-14-28)7-9-26-22;1-3-5-7-9-13-28(14-10-8-6-4-2)17-11-12-25-18(15-17)19-16-20(27-26-19)21(22,23)24;2-1-3;/h2,4,6-15H,1H3;11-12,15-16H,3-10,13-14H2,1-2H3;;/q;2*-1;+2
• InChIKey: FQYHZGMFABEDLZ-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 156.69 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.12
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780426) is N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCN(CCCCCC)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccc(C#Cc2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is FQYHZGMFABEDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O4S.C21H30F3N4.CNS.Ru/c1-16-2-4-20(32-16)5-3-17-6-8-25-21(10-17)23-12-19(31-15-29)13-24(27-23)22-11-18(30-14-28)7-9-26-22;1-3-5-7-9-13-28(14-10-8-6-4-2)17-11-12-25-18(15-17)19-16-20(27-26-19)21(22,23)24;2-1-3;/h2,4,6-15H,1H3;11-12,15-16H,3-10,13-14H2,1-2H3;;/q;2*-1;+2.

What are the key properties of N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 996.12 g/mol, XLogP of 10.79, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dihexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).