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

C49H42N6O4RuS3 — CID 58289174

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

4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289174) has the molecular formula C49H42N6O4RuS3 and a molecular weight of 976.18 g/mol. Its IUPAC name is 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58289174
• Molecular Formula: C49H42N6O4RuS3
• Molecular Weight: 976.18 g/mol
• Exact Mass: 976.15
• IUPAC Name: 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5ccccn5)c4)s3)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H34N2S.C12H8N2O4.CHNS.CNS.Ru/c1-3-5-19-35(20-6-4-2)29-12-8-7-11-27(29)28-15-14-25(23-30(28)35)33-16-17-34(38-33)26-18-22-37-32(24-26)31-13-9-10-21-36-31;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h7-18,21-24H,3-6,19-20H2,1-2H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
• InChIKey: VQPSEOUBKRCJSK-UHFFFAOYSA-M
• XLogP: 12.23
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.18
LogP ≤ 5	12.23
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 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289174) is 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

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

The canonical SMILES for 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5ccccn5)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-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is VQPSEOUBKRCJSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34N2S.C12H8N2O4.CHNS.CNS.Ru/c1-3-5-19-35(20-6-4-2)29-12-8-7-11-27(29)28-15-14-25(23-30(28)35)33-16-17-34(38-33)26-18-22-37-32(24-26)31-13-9-10-21-36-31;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h7-18,21-24H,3-6,19-20H2,1-2H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.

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

4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 976.18 g/mol, XLogP of 12.23, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58289174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).