6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate

C50H44F3N7O4RuS2 — CID 145055228

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

6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate (PubChem CID 145055228) has the molecular formula C50H44F3N7O4RuS2 and a molecular weight of 1029.14 g/mol. Its IUPAC name is 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate.

Molecular Properties

• Compound Name: 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate
• PubChem CID: 145055228
• Molecular Formula: C50H44F3N7O4RuS2
• Molecular Weight: 1029.14 g/mol
• Exact Mass: 1029.19
• IUPAC Name: 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(C2CC(C(F)(F)F)=C[N-]2)c1.O=C(O)C1=CC[N-]C(C2=CC(C(=O)O)=CC(c3cc(N(c4ccccc4)c4ccccc4)ccn3)[N-]2)=C1.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C29H22N4O4.C20H22F3N2S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-2-3-4-5-6-14-8-10-26-19(14)15-7-9-24-17(11-15)18-12-16(13-25-18)20(21,22)23;2-1-3;/h1-12,14-18,27H,13H2,(H,34,35)(H,36,37);7-11,13,18H,2-6,12H2,1H3;;/q-2;2*-1;+4
• InChIKey: NQJNSPQMVNKIQB-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 168.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.14
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate?

The IUPAC name of 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate (CID 145055228) is 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate.

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

The canonical SMILES for 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(C2CC(C(F)(F)F)=C[N-]2)c1.O=C(O)C1=CC[N-]C(C2=CC(C(=O)O)=CC(c3cc(N(c4ccccc4)c4ccccc4)ccn3)[N-]2)=C1.[N-]=C=S.[Ru+4].

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

The InChIKey is NQJNSPQMVNKIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4.C20H22F3N2S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-2-3-4-5-6-14-8-10-26-19(14)15-7-9-24-17(11-15)18-12-16(13-25-18)20(21,22)23;2-1-3;/h1-12,14-18,27H,13H2,(H,34,35)(H,36,37);7-11,13,18H,2-6,12H2,1H3;;/q-2;2*-1;+4.

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

6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate has a molecular weight of 1029.14 g/mol, XLogP of 14.01, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145055228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).