2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate

C64H62N7O5RuS3- — CID 145054906

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145054906) has the molecular formula C64H62N7O5RuS3- and a molecular weight of 1206.51 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145054906
• Molecular Formula: C64H62N7O5RuS3-
• Molecular Weight: 1206.51 g/mol
• Exact Mass: 1206.30
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCC1=C(C2=CC[N-]C(c3cc(-c4sccc4CCCCCC)ccn3)=C2)SCC1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(c4ccc(N(c5ccccc5)c5ccccc5)o4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H23N4O5.C30H39N2S2.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;1-3-5-7-9-11-23-15-19-33-29(23)25-13-17-31-27(21-25)28-22-26(14-18-32-28)30-24(16-20-34-30)12-10-8-6-4-2;2-1-3;/h1-20,26H,(H,38,39)(H,40,41);13-15,17,19,21-22H,3-12,16,18,20H2,1-2H3;;/q3*-1;+2
• InChIKey: SYVNKJIZVUDMHZ-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 180.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.51
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate (CID 145054906) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate is CCCCCCC1=C(C2=CC[N-]C(c3cc(-c4sccc4CCCCCC)ccn3)=C2)SCC1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(c4ccc(N(c5ccccc5)c5ccccc5)o4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is SYVNKJIZVUDMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N4O5.C30H39N2S2.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;1-3-5-7-9-11-23-15-19-33-29(23)25-13-17-31-27(21-25)28-22-26(14-18-32-28)30-24(16-20-34-30)12-10-8-6-4-2;2-1-3;/h1-20,26H,(H,38,39)(H,40,41);13-15,17,19,21-22H,3-12,16,18,20H2,1-2H3;;/q3*-1;+2.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1206.51 g/mol, XLogP of 18.23, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145054906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).