bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)

C174H166BBr2Ir2N11O2-4 — CID 159192028

About bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)

bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium) (PubChem CID 159192028) has the molecular formula C174H166BBr2Ir2N11O2-4 and a molecular weight of 2998.37 g/mol. Its IUPAC name is bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium).

Molecular Properties

• Compound Name: bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)
• PubChem CID: 159192028
• Molecular Formula: C174H166BBr2Ir2N11O2-4
• Molecular Weight: 2998.37 g/mol
• Exact Mass: 2996.10
• IUPAC Name: bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)
• SMILES: Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(B5OC(C)(C)C(C)(C)O5)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.[Ir].[Ir]
• InChI: InChI=1S/2C41H38N.C40H44BN4O2.C34H32BrN4.C18H14BrN.2Ir/c2*1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-37(2,3)30-19-14-26(15-20-30)34-43-35(27-16-21-31(22-17-27)38(4,5)6)45-36(44-34)29-18-23-33(42-25-29)28-12-11-13-32(24-28)41-46-39(7,8)40(9,10)47-41;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;/h2*7-11,13-27H,1-6H3;11,13-25H,1-10H3;7,9-21H,1-6H3;1-14H;;/q4*-1
• InChIKey: LIQLEENRGMMLGL-UHFFFAOYSA-N
• XLogP: 46.23
• TPSA: 150.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2998.37
LogP ≤ 5	46.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)?

The IUPAC name of bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium) (CID 159192028) is bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium).

What is the SMILES notation for bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)?

The canonical SMILES for bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium) is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(B5OC(C)(C)C(C)(C)O5)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.[Ir].[Ir].

What is the InChIKey of bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)?

The InChIKey is LIQLEENRGMMLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H38N.C40H44BN4O2.C34H32BrN4.C18H14BrN.2Ir/c2*1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-37(2,3)30-19-14-26(15-20-30)34-43-35(27-16-21-31(22-17-27)38(4,5)6)45-36(44-34)29-18-23-33(42-25-29)28-12-11-13-32(24-28)41-46-39(7,8)40(9,10)47-41;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;/h2*7-11,13-27H,1-6H3;11,13-25H,1-10H3;7,9-21H,1-6H3;1-14H;;/q4*-1;;;.

What are the key properties of bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium)?

bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium) has a molecular weight of 2998.37 g/mol, XLogP of 46.23, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-N,N-diphenylaniline;bis(iridium) is sourced from PubChem (CID 159192028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).