3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate

C82H78N8O4RuS6 — CID 58526604

About 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate

3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate (PubChem CID 58526604) has the molecular formula C82H78N8O4RuS6 and a molecular weight of 1533.05 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
• PubChem CID: 58526604
• Molecular Formula: C82H78N8O4RuS6
• Molecular Weight: 1533.05 g/mol
• Exact Mass: 1532.35
• IUPAC Name: 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6sc(CCCn7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6s5)ccn4)c3)cc2s1.O=COc1ccnc(-c2cc(OC=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C68H70N4S4.C12H8N2O4.2CNS.Ru/c1-65(2,3)43-17-21-55-49(33-43)50-34-44(66(4,5)6)18-22-56(50)71(55)29-13-15-47-37-61-63(73-47)39-59(75-61)41-25-27-69-53(31-41)54-32-42(26-28-70-54)60-40-64-62(76-60)38-48(74-64)16-14-30-72-57-23-19-45(67(7,8)9)35-51(57)52-36-46(68(10,11)12)20-24-58(52)72;15-7-17-9-1-3-13-11(5-9)12-6-10(18-8-16)2-4-14-12;2*2-1-3;/h17-28,31-40H,13-16,29-30H2,1-12H3;1-8H;;;/q;;2*-1;+2
• InChIKey: HDUGTEPYMQOUHA-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 158.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.05
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The IUPAC name of 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate (CID 58526604) is 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6sc(CCCn7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6s5)ccn4)c3)cc2s1.O=COc1ccnc(-c2cc(OC=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The InChIKey is HDUGTEPYMQOUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70N4S4.C12H8N2O4.2CNS.Ru/c1-65(2,3)43-17-21-55-49(33-43)50-34-44(66(4,5)6)18-22-56(50)71(55)29-13-15-47-37-61-63(73-47)39-59(75-61)41-25-27-69-53(31-41)54-32-42(26-28-70-54)60-40-64-62(76-60)38-48(74-64)16-14-30-72-57-23-19-45(67(7,8)9)35-51(57)52-36-46(68(10,11)12)20-24-58(52)72;15-7-17-9-1-3-13-11(5-9)12-6-10(18-8-16)2-4-14-12;2*2-1-3;/h17-28,31-40H,13-16,29-30H2,1-12H3;1-8H;;;/q;;2*-1;+2.

What are the key properties of 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate has a molecular weight of 1533.05 g/mol, XLogP of 23.23, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[3-[5-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thieno[3,2-b]thiophen-5-yl]-2-pyridinyl]-4-pyridinyl]thieno[3,2-b]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58526604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).