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

C80H74N8O4RuS2 — CID 145155932

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate (PubChem CID 145155932) has the molecular formula C80H74N8O4RuS2 and a molecular weight of 1376.73 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate
• PubChem CID: 145155932
• Molecular Formula: C80H74N8O4RuS2
• Molecular Weight: 1376.73 g/mol
• Exact Mass: 1376.43
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccn3)c2)cc1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C66H66N4.C12H8N2O4.2CNS.Ru/c1-63(2,3)47-21-29-59-53(39-47)54-40-48(64(4,5)6)22-30-60(54)69(59)51-25-17-43(18-26-51)13-15-45-33-35-67-57(37-45)58-38-46(34-36-68-58)16-14-44-19-27-52(28-20-44)70-61-31-23-49(65(7,8)9)41-55(61)56-42-50(66(10,11)12)24-32-62(56)70;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-42H,1-12H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b15-13+,16-14+
• InChIKey: FFAHOBFDACJIKX-WAPOYBIJSA-N
• XLogP: 20.72
• TPSA: 180.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.73
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate (CID 145155932) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate.

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

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccn3)c2)cc1.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-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate?

The InChIKey is FFAHOBFDACJIKX-WAPOYBIJSA-N. The full InChI is InChI=1S/C66H66N4.C12H8N2O4.2CNS.Ru/c1-63(2,3)47-21-29-59-53(39-47)54-40-48(64(4,5)6)22-30-60(54)69(59)51-25-17-43(18-26-51)13-15-45-33-35-67-57(37-45)58-38-46(34-36-68-58)16-14-44-19-27-52(28-20-44)70-61-31-23-49(65(7,8)9)41-55(61)56-42-50(66(10,11)12)24-32-62(56)70;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-42H,1-12H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/b15-13+,16-14+;;;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate?

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;3,6-ditert-butyl-9-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate has a molecular weight of 1376.73 g/mol, XLogP of 20.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-[(E)-2-[2-[4-[(E)-2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]carbazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 145155932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).