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

C86H82N8O4RuS6 — CID 58526582

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

3,6-ditert-butyl-9-[3-[5-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate (PubChem CID 58526582) has the molecular formula C86H82N8O4RuS6 and a molecular weight of 1585.13 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-[5-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
• PubChem CID: 58526582
• Molecular Formula: C86H82N8O4RuS6
• Molecular Weight: 1585.13 g/mol
• Exact Mass: 1584.38
• IUPAC Name: 3,6-ditert-butyl-9-[3-[5-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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)ccc1n2CCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCn7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)s6)s5)ccn4)c3)s2)s1.O=COc1ccnc(-c2cc(OC=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C72H74N4S4.C12H8N2O4.2CNS.Ru/c1-69(2,3)47-17-23-59-53(41-47)54-42-48(70(4,5)6)18-24-60(54)75(59)37-13-15-51-21-27-65(77-51)67-31-29-63(79-67)45-33-35-73-57(39-45)58-40-46(34-36-74-58)64-30-32-68(80-64)66-28-22-52(78-66)16-14-38-76-61-25-19-49(71(7,8)9)43-55(61)56-44-50(72(10,11)12)20-26-62(56)76;15-7-17-9-1-3-13-11(5-9)12-6-10(18-8-16)2-4-14-12;2*2-1-3;/h17-36,39-44H,13-16,37-38H2,1-12H3;1-8H;;;/q;;2*-1;+2
• InChIKey: ZOKYJJFXSRCKKU-UHFFFAOYSA-N
• XLogP: 24.26
• TPSA: 158.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.13
LogP ≤ 5	24.26
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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate (CID 58526582) is 3,6-ditert-butyl-9-[3-[5-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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)ccc1n2CCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCn7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)s6)s5)ccn4)c3)s2)s1.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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The InChIKey is ZOKYJJFXSRCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74N4S4.C12H8N2O4.2CNS.Ru/c1-69(2,3)47-17-23-59-53(41-47)54-42-48(70(4,5)6)18-24-60(54)75(59)37-13-15-51-21-27-65(77-51)67-31-29-63(79-67)45-33-35-73-57(39-45)58-40-46(34-36-74-58)64-30-32-68(80-64)66-28-22-52(78-66)16-14-38-76-61-25-19-49(71(7,8)9)43-55(61)56-44-50(72(10,11)12)20-26-62(56)76;15-7-17-9-1-3-13-11(5-9)12-6-10(18-8-16)2-4-14-12;2*2-1-3;/h17-36,39-44H,13-16,37-38H2,1-12H3;1-8H;;;/q;;2*-1;+2.

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

3,6-ditert-butyl-9-[3-[5-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate has a molecular weight of 1585.13 g/mol, XLogP of 24.26, 18 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-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58526582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).