2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate

C59H40F3N7O11RuS — CID 119057291

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate (PubChem CID 119057291) has the molecular formula C59H40F3N7O11RuS and a molecular weight of 1213.14 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate
• PubChem CID: 119057291
• Molecular Formula: C59H40F3N7O11RuS
• Molecular Weight: 1213.14 g/mol
• Exact Mass: 1213.15
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4cc(-c5[c-]ccc(C(F)(F)F)c5)nc(-c5ccccn5)c4)s3)cc2)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=[N+]([O-])[O-].[Ru+2]
• InChI: InChI=1S/C41H29F3N3O2S.C18H11N3O6.NO3.Ru/c1-48-34-17-13-32(14-18-34)47(33-15-19-35(49-2)20-16-33)31-11-9-27(10-12-31)39-21-22-40(50-39)29-25-37(28-6-5-7-30(24-28)41(42,43)44)46-38(26-29)36-8-3-4-23-45-36;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)4;/h3-5,7-26H,1-2H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: NGPYTRJNUKZBMU-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 264.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.14
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate (CID 119057291) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4cc(-c5[c-]ccc(C(F)(F)F)c5)nc(-c5ccccn5)c4)s3)cc2)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=[N+]([O-])[O-].[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate?

The InChIKey is NGPYTRJNUKZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F3N3O2S.C18H11N3O6.NO3.Ru/c1-48-34-17-13-32(14-18-34)47(33-15-19-35(49-2)20-16-33)31-11-9-27(10-12-31)39-21-22-40(50-39)29-25-37(28-6-5-7-30(24-28)41(42,43)44)46-38(26-29)36-8-3-4-23-45-36;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)4;/h3-5,7-26H,1-2H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate has a molecular weight of 1213.14 g/mol, XLogP of 13.57, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate is sourced from PubChem (CID 119057291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).