bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline

C138H106Ir2N6 — CID 163857455

About bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline

bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline (PubChem CID 163857455) has the molecular formula C138H106Ir2N6 and a molecular weight of 2238.88 g/mol. Its IUPAC name is bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline.

Molecular Properties

• Compound Name: bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline
• PubChem CID: 163857455
• Molecular Formula: C138H106Ir2N6
• Molecular Weight: 2238.88 g/mol
• Exact Mass: 2238.81
• IUPAC Name: bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline
• SMILES: [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccc(-c4ccc(C56C=CC7C(C=C5)C7C=C6)cc4)cc23)c1.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(C34C=CC5C(C=C3)C5C=C4)cc2)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C71H54N3.C67H52N3.2Ir/c1-47-38-68(52-14-6-3-7-15-52)72-44-56(47)24-22-49-40-50(23-25-57-45-73-69(39-48(57)2)53-16-8-4-9-17-53)42-58(41-49)60-20-12-13-21-61(60)67-46-74-70(54-18-10-5-11-19-54)65-31-28-55(43-66(65)67)51-26-29-59(30-27-51)71-35-32-62-63(33-36-71)64(62)34-37-71;1-45-36-64(50-14-6-3-7-15-50)68-42-53(45)24-22-47-38-48(23-25-54-43-69-65(37-46(54)2)51-16-8-4-9-17-51)40-55(39-47)57-20-12-13-21-58(57)63-44-70-66(52-18-10-5-11-19-52)41-62(63)49-26-28-56(29-27-49)67-33-30-59-60(31-34-67)61(59)32-35-67;;/h3-14,16,18,20-21,26-46,62-64H,22-25H2,1-2H3;3-14,16,18,20-21,26-44,59-61H,22-25H2,1-2H3;;/q2*-3;2*+3/i2*1D3
• InChIKey: KKDCXPLAKZRWMW-NAXAOJHISA-N
• XLogP: 31.66
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2238.88
LogP ≤ 5	31.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline?

The IUPAC name of bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline (CID 163857455) is bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline.

What is the SMILES notation for bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline?

The canonical SMILES for bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline is [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccc(-c4ccc(C56C=CC7C(C=C5)C7C=C6)cc4)cc23)c1.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(C34C=CC5C(C=C3)C5C=C4)cc2)c1.[Ir+3].[Ir+3].

What is the InChIKey of bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline?

The InChIKey is KKDCXPLAKZRWMW-NAXAOJHISA-N. The full InChI is InChI=1S/C71H54N3.C67H52N3.2Ir/c1-47-38-68(52-14-6-3-7-15-52)72-44-56(47)24-22-49-40-50(23-25-57-45-73-69(39-48(57)2)53-16-8-4-9-17-53)42-58(41-49)60-20-12-13-21-61(60)67-46-74-70(54-18-10-5-11-19-54)65-31-28-55(43-66(65)67)51-26-29-59(30-27-51)71-35-32-62-63(33-36-71)64(62)34-37-71;1-45-36-64(50-14-6-3-7-15-50)68-42-53(45)24-22-47-38-48(23-25-54-43-69-65(37-46(54)2)51-16-8-4-9-17-51)40-55(39-47)57-20-12-13-21-58(57)63-44-70-66(52-18-10-5-11-19-52)41-62(63)49-26-28-56(29-27-49)67-33-30-59-60(31-34-67)61(59)32-35-67;;/h3-14,16,18,20-21,26-46,62-64H,22-25H2,1-2H3;3-14,16,18,20-21,26-44,59-61H,22-25H2,1-2H3;;/q2*-3;2*+3/i2*1D3;;.

What are the key properties of bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline?

bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline has a molecular weight of 2238.88 g/mol, XLogP of 31.66, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline is sourced from PubChem (CID 163857455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).