4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

C62H44N6O4RuS4 — CID 58289187

About 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289187) has the molecular formula C62H44N6O4RuS4 and a molecular weight of 1166.41 g/mol. Its IUPAC name is 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58289187
• Molecular Formula: C62H44N6O4RuS4
• Molecular Weight: 1166.41 g/mol
• Exact Mass: 1166.14
• IUPAC Name: 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)s6)ccn5)c4)s3)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C48H36N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-47(2)37-11-7-5-9-33(37)35-15-13-29(25-39(35)47)43-17-19-45(51-43)31-21-23-49-41(27-31)42-28-32(22-24-50-42)46-20-18-44(52-46)30-14-16-36-34-10-6-8-12-38(34)48(3,4)40(36)26-30;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h5-28H,1-4H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: YIEDGRIMKHAVSJ-UHFFFAOYSA-M
• XLogP: 15.59
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.41
LogP ≤ 5	15.59
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 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289187) is 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)s6)ccn5)c4)s3)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is YIEDGRIMKHAVSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H36N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-47(2)37-11-7-5-9-33(37)35-15-13-29(25-39(35)47)43-17-19-45(51-43)31-21-23-49-41(27-31)42-28-32(22-24-50-42)46-20-18-44(52-46)30-14-16-36-34-10-6-8-12-38(34)48(3,4)40(36)26-30;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h5-28H,1-4H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.

What are the key properties of 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 1166.41 g/mol, XLogP of 15.59, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58289187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).