[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate

C32H24N7O4RuS3- — CID 145055208

About [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate (PubChem CID 145055208) has the molecular formula C32H24N7O4RuS3- and a molecular weight of 767.86 g/mol. Its IUPAC name is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate.

Molecular Properties

• Compound Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate
• PubChem CID: 145055208
• Molecular Formula: C32H24N7O4RuS3-
• Molecular Weight: 767.86 g/mol
• Exact Mass: 768.01
• IUPAC Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate
• SMILES: C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=CC(N(c3ccccc3)c3ccccc3)=C[N-]2)n1)C(=O)O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C29H24N4O4.3CNS.Ru/c1-2-19(28(34)35)15-24(30)26-16-20(29(36)37)17-27(32-26)25-14-13-23(18-31-25)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22;3*2-1-3;/h2-18,25,30H,1H3,(H,34,35)(H,36,37);;;;/q-2;3*-1;+4/b19-2+,24-15-
• InChIKey: XIVGVCHYTAHEHQ-DIIUIJIDSA-N
• XLogP: 8.84
• TPSA: 195.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.86
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate?

The IUPAC name of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate (CID 145055208) is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate.

What is the SMILES notation for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate?

The canonical SMILES for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate is C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=CC(N(c3ccccc3)c3ccccc3)=C[N-]2)n1)C(=O)O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+4].

What is the InChIKey of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate?

The InChIKey is XIVGVCHYTAHEHQ-DIIUIJIDSA-N. The full InChI is InChI=1S/C29H24N4O4.3CNS.Ru/c1-2-19(28(34)35)15-24(30)26-16-20(29(36)37)17-27(32-26)25-14-13-23(18-31-25)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22;3*2-1-3;/h2-18,25,30H,1H3,(H,34,35)(H,36,37);;;;/q-2;3*-1;+4/b19-2+,24-15-;;;;.

What are the key properties of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate?

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate has a molecular weight of 767.86 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate is sourced from PubChem (CID 145055208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).