4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate

C40H38F3N7O3RuS2 — CID 153445741

About 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445741) has the molecular formula C40H38F3N7O3RuS2 and a molecular weight of 886.99 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445741
• Molecular Formula: C40H38F3N7O3RuS2
• Molecular Weight: 886.99 g/mol
• Exact Mass: 887.15
• IUPAC Name: 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.COc1ccnc(-c2cc(OC)cc(-c3cc(OC)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H21F3N3S.C18H17N3O3.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-22-12-4-6-19-15(8-12)17-10-14(24-3)11-18(21-17)16-9-13(23-2)5-7-20-16;2-1-3;/h7-14H,2-6H2,1H3;4-11H,1-3H3;;/q-1;;-1;+2/b8-7+
• InChIKey: NTTDYOKOOHTYQC-SYVONOGFSA-N
• XLogP: 10.36
• TPSA: 128.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.99
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate (CID 153445741) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.COc1ccnc(-c2cc(OC)cc(-c3cc(OC)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is NTTDYOKOOHTYQC-SYVONOGFSA-N. The full InChI is InChI=1S/C21H21F3N3S.C18H17N3O3.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-22-12-4-6-19-15(8-12)17-10-14(24-3)11-18(21-17)16-9-13(23-2)5-7-20-16;2-1-3;/h7-14H,2-6H2,1H3;4-11H,1-3H3;;/q-1;;-1;+2/b8-7+;;;.

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

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 886.99 g/mol, XLogP of 10.36, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).