benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)

C110H144F6Ir2N2O10S2 — CID 139110733

About benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)

benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate) (PubChem CID 139110733) has the molecular formula C110H144F6Ir2N2O10S2 and a molecular weight of 2216.92 g/mol. Its IUPAC name is benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)
• PubChem CID: 139110733
• Molecular Formula: C110H144F6Ir2N2O10S2
• Molecular Weight: 2216.92 g/mol
• Exact Mass: 2216.94
• IUPAC Name: benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)
• SMILES: C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C37H53NO2.2C8H12.3C6H6.2CHF3O3S.2Ir/c2*1-33(2,3)22-16-25(31(39)27(18-22)36(10,11)12)29-20-24(35(7,8)9)21-30(38-29)26-17-23(34(4,5)6)19-28(32(26)40)37(13,14)15;2*1-2-4-6-8-7-5-3-1;3*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;;/h2*16-21,39-40H,1-15H3;2*1-2,7-8H,3-6H2;3*1-6H;2*(H,5,6,7);;/q;;;;;;;;;2*+3/p-6/b;;2*2-1-,8-7-
• InChIKey: DAGBIMIKZXSRHZ-AVKHTVNMSA-H
• XLogP: 28.60
• TPSA: 232.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2216.92
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)?

The IUPAC name of benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate) (CID 139110733) is benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate).

What is the SMILES notation for benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)?

The canonical SMILES for benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate) is C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)?

The InChIKey is DAGBIMIKZXSRHZ-AVKHTVNMSA-H. The full InChI is InChI=1S/2C37H53NO2.2C8H12.3C6H6.2CHF3O3S.2Ir/c2*1-33(2,3)22-16-25(31(39)27(18-22)36(10,11)12)29-20-24(35(7,8)9)21-30(38-29)26-17-23(34(4,5)6)19-28(32(26)40)37(13,14)15;2*1-2-4-6-8-7-5-3-1;3*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;;/h2*16-21,39-40H,1-15H3;2*1-2,7-8H,3-6H2;3*1-6H;2*(H,5,6,7);;/q;;;;;;;;;2*+3/p-6/b;;2*2-1-,8-7-;;;;;;;.

What are the key properties of benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate)?

benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate) has a molecular weight of 2216.92 g/mol, XLogP of 28.60, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis((1Z,5Z)-cycloocta-1,5-diene);bis(2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate);bis(iridium(3+));bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139110733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).