2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate

C48H46F3N7O6RuS3 — CID 145155783

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate (PubChem CID 145155783) has the molecular formula C48H46F3N7O6RuS3 and a molecular weight of 1071.20 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
• PubChem CID: 145155783
• Molecular Formula: C48H46F3N7O6RuS3
• Molecular Weight: 1071.20 g/mol
• Exact Mass: 1071.17
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
• SMILES: N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)cs3)s2)cn1)C(F)(F)F.[Ru+2]
• InChI: InChI=1S/C29H35F3N3S2.C18H11N3O6.CHNS.Ru/c1-3-5-7-9-11-20-15-26(36-19-20)28-21(12-10-8-6-4-2)16-25(37-28)22-13-14-24(35-18-22)23(33)17-27(34)29(30,31)32;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h13-19,33-34H,3-12H2,1-2H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b23-17-,34-27-
• InChIKey: LGCRHZFKEKBASD-QBBABNAKSA-M
• XLogP: 13.07
• TPSA: 234.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.20
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate (CID 145155783) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)cs3)s2)cn1)C(F)(F)F.[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

The InChIKey is LGCRHZFKEKBASD-QBBABNAKSA-M. The full InChI is InChI=1S/C29H35F3N3S2.C18H11N3O6.CHNS.Ru/c1-3-5-7-9-11-20-15-26(36-19-20)28-21(12-10-8-6-4-2)16-25(37-28)22-13-14-24(35-18-22)23(33)17-27(34)29(30,31)32;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h13-19,33-34H,3-12H2,1-2H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b23-17-,34-27-;;;.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate has a molecular weight of 1071.20 g/mol, XLogP of 13.07, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate is sourced from PubChem (CID 145155783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).