4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C33H28F3N7O2RuS — CID 140701139

About 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140701139) has the molecular formula C33H28F3N7O2RuS and a molecular weight of 744.76 g/mol. Its IUPAC name is 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140701139
• Molecular Formula: C33H28F3N7O2RuS
• Molecular Weight: 744.76 g/mol
• Exact Mass: 745.10
• IUPAC Name: 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCC/C=C/c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C16H17F3N3.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-7-12-8-9-20-13(10-12)14-11-15(22-21-14)16(17,18)19;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h6-11H,2-5H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b7-6+
• InChIKey: JERPRMZTWXKNEU-ZMVRRDJGSA-N
• XLogP: 8.27
• TPSA: 138.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
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)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140701139) is 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCC/C=C/c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is JERPRMZTWXKNEU-ZMVRRDJGSA-N. The full InChI is InChI=1S/C16H17F3N3.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-7-12-8-9-20-13(10-12)14-11-15(22-21-14)16(17,18)19;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h6-11H,2-5H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b7-6+;;;.

What are the key properties of 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 744.76 g/mol, XLogP of 8.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).