1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)

C151H142Ir3N9-2 — CID 158055297

About 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+) (PubChem CID 158055297) has the molecular formula C151H142Ir3N9-2 and a molecular weight of 2659.51 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+).

Molecular Properties

• Compound Name: 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)
• PubChem CID: 158055297
• Molecular Formula: C151H142Ir3N9-2
• Molecular Weight: 2659.51 g/mol
• Exact Mass: 2660.03
• IUPAC Name: 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4[c-]ccc5ccccc45)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-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3].[Ir].[Ir]
• InChI: InChI=1S/C42H38.C41H38N.2C34H33N4.3Ir/c1-41(2,3)37-21-17-29(18-22-37)34-26-35(30-19-23-38(24-20-30)42(4,5)6)28-36(27-34)32-13-9-14-33(25-32)40-16-10-12-31-11-7-8-15-39(31)40;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;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;;;/h7-13,15,17-28H,1-6H3;7-11,13-27H,1-6H3;2*7-10,12-22H,1-6H3;;;/q-2;3*-1;;;+3
• InChIKey: DGHUWBDYSURYNG-UHFFFAOYSA-N
• XLogP: 39.65
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2659.51
LogP ≤ 5	39.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)?

The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+) (CID 158055297) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+).

What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)?

The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+) is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4[c-]ccc5ccccc45)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-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3].[Ir].[Ir].

What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)?

The InChIKey is DGHUWBDYSURYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38.C41H38N.2C34H33N4.3Ir/c1-41(2,3)37-21-17-29(18-22-37)34-26-35(30-19-23-38(24-20-30)42(4,5)6)28-36(27-34)32-13-9-14-33(25-32)40-16-10-12-31-11-7-8-15-39(31)40;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;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;;;/h7-13,15,17-28H,1-6H3;7-11,13-27H,1-6H3;2*7-10,12-22H,1-6H3;;;/q-2;3*-1;;;+3.

What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)?

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+) has a molecular weight of 2659.51 g/mol, XLogP of 39.65, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+) is sourced from PubChem (CID 158055297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).