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

C44H32N6O4RuS3 — CID 58289170

About 2-[4-[5-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289170) has the molecular formula C44H32N6O4RuS3 and a molecular weight of 906.05 g/mol. Its IUPAC name is 2-[4-[5-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58289170
• Molecular Formula: C44H32N6O4RuS3
• Molecular Weight: 906.05 g/mol
• Exact Mass: 906.07
• IUPAC Name: 2-[4-[5-(9,9-dimethylfluoren-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(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)s3)ccn2)c1.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H24N2S.C12H8N2O4.CHNS.CNS.Ru/c1-19-12-14-31-26(16-19)27-18-21(13-15-32-27)29-11-10-28(33-29)20-8-9-23-22-6-4-5-7-24(22)30(2,3)25(23)17-20;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h4-18H,1-3H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: ZNHXTERQOCQBGS-UHFFFAOYSA-M
• XLogP: 10.20
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.05
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289170) is 2-[4-[5-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)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-(9,9-dimethylfluoren-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 ZNHXTERQOCQBGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N2S.C12H8N2O4.CHNS.CNS.Ru/c1-19-12-14-31-26(16-19)27-18-21(13-15-32-27)29-11-10-28(33-29)20-8-9-23-22-6-4-5-7-24(22)30(2,3)25(23)17-20;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h4-18H,1-3H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.

What are the key properties of 2-[4-[5-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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 906.05 g/mol, XLogP of 10.20, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(9,9-dimethylfluoren-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 58289170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).