6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C67H38N8O2RuS6 — CID 140711316

About 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140711316) has the molecular formula C67H38N8O2RuS6 and a molecular weight of 1280.57 g/mol. Its IUPAC name is 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
• PubChem CID: 140711316
• Molecular Formula: C67H38N8O2RuS6
• Molecular Weight: 1280.57 g/mol
• Exact Mass: 1280.05
• IUPAC Name: 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
• SMILES: O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1csc(-n2c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3c3cc(-c4cc5c6cc(-c7ccc8c(c7)sc7ccccc78)ccc6n(-c6cccs6)c5cn4)ncc32)c1
• InChI: InChI=1S/C54H30N4S4.C11H8N2O2.2CNS.Ru/c1-3-9-49-35(7-1)37-17-13-33(25-51(37)61-49)31-15-19-45-39(23-31)41-27-43(55-29-47(41)57(45)53-11-5-21-59-53)44-28-42-40-24-32(16-20-46(40)58(48(42)30-56-44)54-12-6-22-60-54)34-14-18-38-36-8-2-4-10-50(36)62-52(38)26-34;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-30H;1-7H,(H,14,15);;;/q;;2*-1;+2
• InChIKey: IBYDZBJKXXOTRI-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 143.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.57
LogP ≤ 5	19.69
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 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The IUPAC name of 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140711316) is 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1csc(-n2c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3c3cc(-c4cc5c6cc(-c7ccc8c(c7)sc7ccccc78)ccc6n(-c6cccs6)c5cn4)ncc32)c1.

What is the InChIKey of 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The InChIKey is IBYDZBJKXXOTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S4.C11H8N2O2.2CNS.Ru/c1-3-9-49-35(7-1)37-17-13-33(25-51(37)61-49)31-15-19-45-39(23-31)41-27-43(55-29-47(41)57(45)53-11-5-21-59-53)44-28-42-40-24-32(16-20-46(40)58(48(42)30-56-44)54-12-6-22-60-54)34-14-18-38-36-8-2-4-10-50(36)62-52(38)26-34;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-30H;1-7H,(H,14,15);;;/q;;2*-1;+2.

What are the key properties of 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1280.57 g/mol, XLogP of 19.69, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzothiophen-3-yl-3-(6-dibenzothiophen-3-yl-9-thiophen-2-ylpyrido[3,4-b]indol-3-yl)-9-thiophen-2-ylpyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).