2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate

C84H90N8O4RuS4 — CID 59288072

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (PubChem CID 59288072) has the molecular formula C84H90N8O4RuS4 and a molecular weight of 1505.03 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
• PubChem CID: 59288072
• Molecular Formula: C84H90N8O4RuS4
• Molecular Weight: 1505.03 g/mol
• Exact Mass: 1504.50
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
• SMILES: CCCCCCCc1ccc2c(c1)c1cc(CCCCCCC)ccc1n2-c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(CCCCCCC)cc6c6cc(CCCCCCC)ccc65)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C70H82N4S2.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-51-29-33-63-57(45-51)58-46-52(26-22-18-14-10-6-2)30-34-64(58)73(63)69-39-37-67(75-69)55-41-43-71-61(49-55)62-50-56(42-44-72-62)68-38-40-70(76-68)74-65-35-31-53(27-23-19-15-11-7-3)47-59(65)60-48-54(32-36-66(60)74)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-50H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: VQSIAIUFCUJNIX-UHFFFAOYSA-N
• XLogP: 24.70
• TPSA: 180.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.03
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (CID 59288072) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is CCCCCCCc1ccc2c(c1)c1cc(CCCCCCC)ccc1n2-c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(CCCCCCC)cc6c6cc(CCCCCCC)ccc65)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?

The InChIKey is VQSIAIUFCUJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N4S2.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-51-29-33-63-57(45-51)58-46-52(26-22-18-14-10-6-2)30-34-64(58)73(63)69-39-37-67(75-69)55-41-43-71-61(49-55)62-50-56(42-44-72-62)68-38-40-70(76-68)74-65-35-31-53(27-23-19-15-11-7-3)47-59(65)60-48-54(32-36-66(60)74)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-50H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate has a molecular weight of 1505.03 g/mol, XLogP of 24.70, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59288072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).