2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate

C63H30N8O2RuS12 — CID 140711328

About 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate

2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate (PubChem CID 140711328) has the molecular formula C63H30N8O2RuS12 and a molecular weight of 1416.86 g/mol. Its IUPAC name is 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[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-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate
• PubChem CID: 140711328
• Molecular Formula: C63H30N8O2RuS12
• Molecular Weight: 1416.86 g/mol
• Exact Mass: 1415.82
• IUPAC Name: 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[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(-c5cc6sc7cc(-c8cc9sccc9s8)sc7c6s5)c4cn3)ncc1n2-c1cc2sc3cc(-c4cc5sccc5s4)sc3c2s1
• InChI: InChI=1S/C50H22N4S10.C11H8N2O2.2CNS.Ru/c1-3-7-29-23(5-1)25-13-27(51-21-31(25)53(29)45-19-43-49(63-45)47-41(59-43)17-39(61-47)37-15-35-33(57-37)9-11-55-35)28-14-26-24-6-2-4-8-30(24)54(32(26)22-52-28)46-20-44-50(64-46)48-42(60-44)18-40(62-48)38-16-36-34(58-38)10-12-56-36;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-22H;1-7H,(H,14,15);;;/q;;2*-1;+2
• InChIKey: MNRIYNOXNRQZSX-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 143.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.86
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[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-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate (CID 140711328) is 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[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-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[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-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[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(-c5cc6sc7cc(-c8cc9sccc9s8)sc7c6s5)c4cn3)ncc1n2-c1cc2sc3cc(-c4cc5sccc5s4)sc3c2s1.

What is the InChIKey of 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate?

The InChIKey is MNRIYNOXNRQZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H22N4S10.C11H8N2O2.2CNS.Ru/c1-3-7-29-23(5-1)25-13-27(51-21-31(25)53(29)45-19-43-49(63-45)47-41(59-43)17-39(61-47)37-15-35-33(57-37)9-11-55-35)28-14-26-24-6-2-4-8-30(24)54(32(26)22-52-28)46-20-44-50(64-46)48-42(60-44)18-40(62-48)38-16-36-34(58-38)10-12-56-36;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-22H;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-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate?

2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate has a molecular weight of 1416.86 g/mol, XLogP of 22.36, 7 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-[9-(10-thieno[3,2-b]thiophen-5-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;diisothiocyanate is sourced from PubChem (CID 140711328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).