4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C51H46F3N7O4RuS4 — CID 140780309

About 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780309) has the molecular formula C51H46F3N7O4RuS4 and a molecular weight of 1107.31 g/mol. Its IUPAC name is 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780309
• Molecular Formula: C51H46F3N7O4RuS4
• Molecular Weight: 1107.31 g/mol
• Exact Mass: 1107.15
• IUPAC Name: 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4cc5sccc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H31F3N3S.C25H15N3O4S2.CNS.Ru/c1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28;29-14-31-17-4-7-27-21(10-17)23-12-18(32-15-30)11-22(28-23)20-9-16(3-6-26-20)1-2-19-13-25-24(34-19)5-8-33-25;2-1-3;/h13-17H,3-12H2,1-2H3;1-15H;;/q-1;;-1;+2/b;2-1+
• InChIKey: HKQZXQQGOQRANK-WFNHHOHWSA-N
• XLogP: 14.47
• TPSA: 153.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.31
LogP ≤ 5	14.47
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780309) is 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4cc5sccc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is HKQZXQQGOQRANK-WFNHHOHWSA-N. The full InChI is InChI=1S/C25H31F3N3S.C25H15N3O4S2.CNS.Ru/c1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28;29-14-31-17-4-7-27-21(10-17)23-12-18(32-15-30)11-22(28-23)20-9-16(3-6-26-20)1-2-19-13-25-24(34-19)5-8-33-25;2-1-3;/h13-17H,3-12H2,1-2H3;1-15H;;/q-1;;-1;+2/b;2-1+;;.

What are the key properties of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1107.31 g/mol, XLogP of 14.47, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).