2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate

C33H22N8O2RuS3 — CID 140596934

About 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate

2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate (PubChem CID 140596934) has the molecular formula C33H22N8O2RuS3 and a molecular weight of 759.86 g/mol. Its IUPAC name is 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate
• PubChem CID: 140596934
• Molecular Formula: C33H22N8O2RuS3
• Molecular Weight: 759.86 g/mol
• Exact Mass: 760.01
• IUPAC Name: 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate
• SMILES: Nc1ccc(-n2c3ccccc3c3ccnc(-c4ccccn4)c32)s1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C20H14N4S.C11H8N2O2.2CNS.Ru/c21-17-8-9-18(25-17)24-16-7-2-1-5-13(16)14-10-12-23-19(20(14)24)15-6-3-4-11-22-15;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-12H,21H2;1-7H,(H,14,15);;;/q;;2*-1;+2
• InChIKey: LVXKGCDTZUVGTK-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 164.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate (CID 140596934) is 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate is Nc1ccc(-n2c3ccccc3c3ccnc(-c4ccccn4)c32)s1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate?

The InChIKey is LVXKGCDTZUVGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S.C11H8N2O2.2CNS.Ru/c21-17-8-9-18(25-17)24-16-7-2-1-5-13(16)14-10-12-23-19(20(14)24)15-6-3-4-11-22-15;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-12H,21H2;1-7H,(H,14,15);;;/q;;2*-1;+2.

What are the key properties of 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate?

2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate has a molecular weight of 759.86 g/mol, XLogP of 8.04, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-ylpyridine-4-carboxylic acid;5-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)thiophen-2-amine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140596934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).