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

C49H34N6O4RuS3 — CID 58289161

About 2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;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-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289161) has the molecular formula C49H34N6O4RuS3 and a molecular weight of 968.12 g/mol. Its IUPAC name is 2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;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-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58289161
• Molecular Formula: C49H34N6O4RuS3
• Molecular Weight: 968.12 g/mol
• Exact Mass: 968.08
• IUPAC Name: 2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccccc6)ccn5)c4)s3)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H26N2S.C12H8N2O4.CHNS.CNS.Ru/c1-35(2)29-11-7-6-10-27(29)28-13-12-25(20-30(28)35)33-14-15-34(38-33)26-17-19-37-32(22-26)31-21-24(16-18-36-31)23-8-4-3-5-9-23;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h3-22H,1-2H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: HFLSKBJLEKTPSG-UHFFFAOYSA-M
• XLogP: 11.56
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.12
LogP ≤ 5	11.56
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-phenylpyridine;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-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289161) is 2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;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-phenylpyridine;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-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccccc6)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 2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is HFLSKBJLEKTPSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26N2S.C12H8N2O4.CHNS.CNS.Ru/c1-35(2)29-11-7-6-10-27(29)28-13-12-25(20-30(28)35)33-14-15-34(38-33)26-17-19-37-32(22-26)31-21-24(16-18-36-31)23-8-4-3-5-9-23;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h3-22H,1-2H3;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-phenylpyridine;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-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 968.12 g/mol, XLogP of 11.56, 8 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-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58289161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).