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

C47H26N8O2RuS6 — CID 140711344

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

2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate (PubChem CID 140711344) has the molecular formula C47H26N8O2RuS6 and a molecular weight of 1028.25 g/mol. Its IUPAC name is 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate.

Molecular Properties

• Compound Name: 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate
• PubChem CID: 140711344
• Molecular Formula: C47H26N8O2RuS6
• Molecular Weight: 1028.25 g/mol
• Exact Mass: 1027.95
• IUPAC Name: 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate
• SMILES: O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc2c(c1)c1cc(-c3cc4c5ccccc5n(-c5cc6sccc6s5)c4cn3)ncc1n2-c1cc2sccc2s1
• InChI: InChI=1S/C34H18N4S4.C11H8N2O2.2CNS.Ru/c1-3-7-25-19(5-1)21-13-23(35-17-27(21)37(25)33-15-31-29(41-33)9-11-39-31)24-14-22-20-6-2-4-8-26(20)38(28(22)18-36-24)34-16-32-30(42-34)10-12-40-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-18H;1-7H,(H,14,15);;;/q;;2*-1;+2
• InChIKey: GAFGPBXGXDGMTG-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 143.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.25
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate?

The IUPAC name of 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate (CID 140711344) is 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate.

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

The canonical SMILES for 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate is O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc2c(c1)c1cc(-c3cc4c5ccccc5n(-c5cc6sccc6s5)c4cn3)ncc1n2-c1cc2sccc2s1.

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

The InChIKey is GAFGPBXGXDGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N4S4.C11H8N2O2.2CNS.Ru/c1-3-7-25-19(5-1)21-13-23(35-17-27(21)37(25)33-15-31-29(41-33)9-11-39-31)24-14-22-20-6-2-4-8-26(20)38(28(22)18-36-24)34-16-32-30(42-34)10-12-40-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-18H;1-7H,(H,14,15);;;/q;;2*-1;+2.

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

2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate has a molecular weight of 1028.25 g/mol, XLogP of 14.05, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-thieno[3,2-b]thiophen-5-yl-3-(9-thieno[3,2-b]thiophen-5-ylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;diisothiocyanate is sourced from PubChem (CID 140711344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).