2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C61H68F9N7RuS2 — CID 153445663

About 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445663) has the molecular formula C61H68F9N7RuS2 and a molecular weight of 1235.45 g/mol. Its IUPAC name is 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445663
• Molecular Formula: C61H68F9N7RuS2
• Molecular Weight: 1235.45 g/mol
• Exact Mass: 1235.39
• IUPAC Name: 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CC/C(=C\c1cc(-c2cc(/C=C(\CC(F)(F)F)C(C)(C)C)ccn2)nc(-c2cc(/C=C(\CC(F)(F)F)C(C)(C)C)ccn2)c1)C(C)(C)C.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C39H47F6N3.C21H21F3N3S.CNS.Ru/c1-11-28(35(2,3)4)18-27-21-33(31-19-25(12-14-46-31)16-29(36(5,6)7)23-38(40,41)42)48-34(22-27)32-20-26(13-15-47-32)17-30(37(8,9)10)24-39(43,44)45;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h12-22H,11,23-24H2,1-10H3;7-14H,2-6H2,1H3;;/q;2*-1;+2/b28-18+,29-16+,30-17+;8-7+
• InChIKey: MTRLCKSMOCOPTL-ROGGQPHSSA-N
• XLogP: 19.94
• TPSA: 100.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.45
LogP ≤ 5	19.94
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445663) is 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CC/C(=C\c1cc(-c2cc(/C=C(\CC(F)(F)F)C(C)(C)C)ccn2)nc(-c2cc(/C=C(\CC(F)(F)F)C(C)(C)C)ccn2)c1)C(C)(C)C.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is MTRLCKSMOCOPTL-ROGGQPHSSA-N. The full InChI is InChI=1S/C39H47F6N3.C21H21F3N3S.CNS.Ru/c1-11-28(35(2,3)4)18-27-21-33(31-19-25(12-14-46-31)16-29(36(5,6)7)23-38(40,41)42)48-34(22-27)32-20-26(13-15-47-32)17-30(37(8,9)10)24-39(43,44)45;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h12-22H,11,23-24H2,1-10H3;7-14H,2-6H2,1H3;;/q;2*-1;+2/b28-18+,29-16+,30-17+;8-7+;;.

What are the key properties of 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1235.45 g/mol, XLogP of 19.94, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[4-[(E)-2-tert-butyl-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]-4-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).