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

C46H44F3N7RuS2 — CID 153445630

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

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445630) has the molecular formula C46H44F3N7RuS2 and a molecular weight of 917.10 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445630
• Molecular Formula: C46H44F3N7RuS2
• Molecular Weight: 917.10 g/mol
• Exact Mass: 917.21
• IUPAC Name: 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: C/C=C/c1ccnc(-c2cc(/C=C/C)cc(-c3cc(/C=C/C)ccn3)n2)c1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H23N3.C21H21F3N3S.CNS.Ru/c1-4-7-18-10-12-25-21(14-18)23-16-20(9-6-3)17-24(27-23)22-15-19(8-5-2)11-13-26-22;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;/h4-17H,1-3H3;7-14H,2-6H2,1H3;;/q;2*-1;+2/b7-4+,8-5+,9-6+;8-7+
• InChIKey: PGEBELLIAPVBQB-YHWKMGHCSA-N
• XLogP: 13.44
• TPSA: 100.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	13.44
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 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate (CID 153445630) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate is C/C=C/c1ccnc(-c2cc(/C=C/C)cc(-c3cc(/C=C/C)ccn3)n2)c1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[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-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is PGEBELLIAPVBQB-YHWKMGHCSA-N. The full InChI is InChI=1S/C24H23N3.C21H21F3N3S.CNS.Ru/c1-4-7-18-10-12-25-21(14-18)23-16-20(9-6-3)17-24(27-23)22-15-19(8-5-2)11-13-26-22;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;/h4-17H,1-3H3;7-14H,2-6H2,1H3;;/q;2*-1;+2/b7-4+,8-5+,9-6+;8-7+;;.

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

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 917.10 g/mol, XLogP of 13.44, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).