2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate

C72H66N8O4RuS4 — CID 59129721

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate (PubChem CID 59129721) has the molecular formula C72H66N8O4RuS4 and a molecular weight of 1336.71 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate
• PubChem CID: 59129721
• Molecular Formula: C72H66N8O4RuS4
• Molecular Weight: 1336.71 g/mol
• Exact Mass: 1336.31
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)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/C58H58N4S2.C12H8N2O4.2CNS.Ru/c1-55(2,3)37-13-17-47-41(31-37)42-32-38(56(4,5)6)14-18-48(42)61(47)53-23-21-51(63-53)35-25-27-59-45(29-35)46-30-36(26-28-60-46)52-22-24-54(64-52)62-49-19-15-39(57(7,8)9)33-43(49)44-34-40(58(10,11)12)16-20-50(44)62;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-34H,1-12H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: LXVIQMQXIFIFAJ-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 180.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.71
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate (CID 59129721) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate.

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

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)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;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate?

The InChIKey is LXVIQMQXIFIFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4S2.C12H8N2O4.2CNS.Ru/c1-55(2,3)37-13-17-47-41(31-37)42-32-38(56(4,5)6)14-18-48(42)61(47)53-23-21-51(63-53)35-25-27-59-45(29-35)46-30-36(26-28-60-46)52-22-24-54(64-52)62-49-19-15-39(57(7,8)9)33-43(49)44-34-40(58(10,11)12)16-20-50(44)62;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-34H,1-12H3;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;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate has a molecular weight of 1336.71 g/mol, XLogP of 19.84, 8 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;3,6-ditert-butyl-9-[5-[2-[4-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]carbazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59129721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).