2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate

C68H52N6O4RuS4 — CID 58289159

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate (PubChem CID 58289159) has the molecular formula C68H52N6O4RuS4 and a molecular weight of 1246.54 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate
• PubChem CID: 58289159
• Molecular Formula: C68H52N6O4RuS4
• Molecular Weight: 1246.54 g/mol
• Exact Mass: 1246.20
• IUPAC Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate
• SMILES: N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].c1ccc2c(c1)-c1ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C7(CCCCC7)c7ccccc7-8)s6)ccn5)c4)s3)cc1C21CCCCC1
• InChI: InChI=1S/C54H44N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-7-25-53(26-8-1)43-13-5-3-11-39(43)41-17-15-35(31-45(41)53)49-19-21-51(57-49)37-23-29-55-47(33-37)48-34-38(24-30-56-48)52-22-20-50(58-52)36-16-18-42-40-12-4-6-14-44(40)54(46(42)32-36)27-9-2-10-28-54;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h3-6,11-24,29-34H,1-2,7-10,25-28H2;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: HVNJPZLIOHQHKA-UHFFFAOYSA-M
• XLogP: 17.44
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.54
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate?

The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate (CID 58289159) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate.

What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate?

The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate is N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].c1ccc2c(c1)-c1ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C7(CCCCC7)c7ccccc7-8)s6)ccn5)c4)s3)cc1C21CCCCC1.

What is the InChIKey of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate?

The InChIKey is HVNJPZLIOHQHKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H44N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-7-25-53(26-8-1)43-13-5-3-11-39(43)41-17-15-35(31-45(41)53)49-19-21-51(57-49)37-23-29-55-47(33-37)48-34-38(24-30-56-48)52-22-20-50(58-52)36-16-18-42-40-12-4-6-14-44(40)54(46(42)32-36)27-9-2-10-28-54;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h3-6,11-24,29-34H,1-2,7-10,25-28H2;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.

What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate?

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate has a molecular weight of 1246.54 g/mol, XLogP of 17.44, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate is sourced from PubChem (CID 58289159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).