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

C48H34N6O4RuS4 — CID 58289166

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

2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289166) has the molecular formula C48H34N6O4RuS4 and a molecular weight of 988.18 g/mol. Its IUPAC name is 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58289166
• Molecular Formula: C48H34N6O4RuS4
• Molecular Weight: 988.18 g/mol
• Exact Mass: 988.06
• IUPAC Name: 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: Cc1ccnc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)s4)s3)ccn2)c1.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C34H26N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-21-14-16-35-28(18-21)29-20-23(15-17-36-29)31-11-13-33(38-31)32-12-10-30(37-32)22-8-9-25-24-6-4-5-7-26(24)34(2,3)27(25)19-22;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h4-20H,1-3H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: WQVYMRKNVNXAFY-UHFFFAOYSA-M
• XLogP: 11.93
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.18
LogP ≤ 5	11.93
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-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289166) is 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

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

The canonical SMILES for 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is Cc1ccnc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)s4)s3)ccn2)c1.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is WQVYMRKNVNXAFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H26N2S2.C12H8N2O4.CHNS.CNS.Ru/c1-21-14-16-35-28(18-21)29-20-23(15-17-36-29)31-11-13-33(38-31)32-12-10-30(37-32)22-8-9-25-24-6-4-5-7-26(24)34(2,3)27(25)19-22;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h4-20H,1-3H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.

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

2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 988.18 g/mol, XLogP of 11.93, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58289166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).