2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate

C77H76N5O4RuS3 — CID 143944089

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate (PubChem CID 143944089) has the molecular formula C77H76N5O4RuS3 and a molecular weight of 1332.76 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate
• PubChem CID: 143944089
• Molecular Formula: C77H76N5O4RuS3
• Molecular Weight: 1332.76 g/mol
• Exact Mass: 1332.41
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate
• SMILES: CCCCCCCCCC1(CCCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)s6)ccn5)c4)s3)cc21.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+]
• InChI: InChI=1S/C64H68N2S2.C12H8N2O4.CNS.Ru/c1-5-7-9-11-13-15-21-37-64(38-22-16-14-12-10-8-6-2)54-26-20-18-24-50(54)52-30-28-46(42-56(52)64)60-32-34-62(68-60)48-36-40-66-58(44-48)57-43-47(35-39-65-57)61-33-31-59(67-61)45-27-29-51-49-23-17-19-25-53(49)63(3,4)55(51)41-45;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2-1-3;/h17-20,23-36,39-44H,5-16,21-22,37-38H2,1-4H3;1-6H,(H,15,16)(H,17,18);;/q;;-1;+1
• InChIKey: ZPDCDHCNWXUIPU-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 148.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1332.76
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate (CID 143944089) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate is CCCCCCCCCC1(CCCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)s6)ccn5)c4)s3)cc21.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate?

The InChIKey is ZPDCDHCNWXUIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68N2S2.C12H8N2O4.CNS.Ru/c1-5-7-9-11-13-15-21-37-64(38-22-16-14-12-10-8-6-2)54-26-20-18-24-50(54)52-30-28-46(42-56(52)64)60-32-34-62(68-60)48-36-40-66-58(44-48)57-43-47(35-39-65-57)61-33-31-59(67-61)45-27-29-51-49-23-17-19-25-53(49)63(3,4)55(51)41-45;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2-1-3;/h17-20,23-36,39-44H,5-16,21-22,37-38H2,1-4H3;1-6H,(H,15,16)(H,17,18);;/q;;-1;+1.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate has a molecular weight of 1332.76 g/mol, XLogP of 21.98, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-[5-[9,9-di(nonyl)fluoren-2-yl]thiophen-2-yl]pyridine;ruthenium(1+);isothiocyanate is sourced from PubChem (CID 143944089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).