N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C43H33F3N8O6RuS — CID 140822242

About N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140822242) has the molecular formula C43H33F3N8O6RuS and a molecular weight of 947.92 g/mol. Its IUPAC name is N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140822242
• Molecular Formula: C43H33F3N8O6RuS
• Molecular Weight: 947.92 g/mol
• Exact Mass: 948.12
• IUPAC Name: N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCN(C1=CC=C(c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)C1)c1ccccc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H22F3N4.C18H11N3O6.CNS.Ru/c1-2-3-13-31(19-7-5-4-6-8-19)20-11-9-17(14-20)18-10-12-21(28-16-18)22-15-23(30-29-22)24(25,26)27;22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;2-1-3;/h4-12,15-16H,2-3,13-14H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2
• InChIKey: OLQCXFXLWCBCFV-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 193.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.92
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140822242) is N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCN(C1=CC=C(c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)C1)c1ccccc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is OLQCXFXLWCBCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N4.C18H11N3O6.CNS.Ru/c1-2-3-13-31(19-7-5-4-6-8-19)20-11-9-17(14-20)18-10-12-21(28-16-18)22-15-23(30-29-22)24(25,26)27;22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;2-1-3;/h4-12,15-16H,2-3,13-14H2,1H3;1-10H,(H,24,25);;/q-1;;-1;+2.

What are the key properties of N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 947.92 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140822242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).