2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium

C99H92Br2IrN8-2 — CID 58280811

About 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium

2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (PubChem CID 58280811) has the molecular formula C99H92Br2IrN8-2 and a molecular weight of 1745.91 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
• PubChem CID: 58280811
• Molecular Formula: C99H92Br2IrN8-2
• Molecular Weight: 1745.91 g/mol
• Exact Mass: 1743.55
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CCCCCCc1ccc(C2(c3ccc(-c4cc[c-]c(-c5ccc(-c6nc(-c7ccc(C(C)(C)C)cc7)nc(-c7ccc(C(C)(C)C)cc7)n6)cn5)c4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.[Ir]
• InChI: InChI=1S/C65H59Br2N4.C34H33N4.Ir/c1-8-9-10-11-13-42-16-25-51(26-17-42)65(57-39-53(66)33-35-55(57)56-36-34-54(67)40-58(56)65)52-31-18-43(19-32-52)46-14-12-15-47(38-46)59-37-24-48(41-68-59)62-70-60(44-20-27-49(28-21-44)63(2,3)4)69-61(71-62)45-22-29-50(30-23-45)64(5,6)7;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;/h12,14,16-41H,8-11,13H2,1-7H3;7-10,12-22H,1-6H3;/q2*-1
• InChIKey: ZCKCYIHJRYZVOF-UHFFFAOYSA-N
• XLogP: 26.33
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1745.91
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (CID 58280811) is 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CCCCCCc1ccc(C2(c3ccc(-c4cc[c-]c(-c5ccc(-c6nc(-c7ccc(C(C)(C)C)cc7)nc(-c7ccc(C(C)(C)C)cc7)n6)cn5)c4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.[Ir].

What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The InChIKey is ZCKCYIHJRYZVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59Br2N4.C34H33N4.Ir/c1-8-9-10-11-13-42-16-25-51(26-17-42)65(57-39-53(66)33-35-55(57)56-36-34-54(67)40-58(56)65)52-31-18-43(19-32-52)46-14-12-15-47(38-46)59-37-24-48(41-68-59)62-70-60(44-20-27-49(28-21-44)63(2,3)4)69-61(71-62)45-22-29-50(30-23-45)64(5,6)7;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;/h12,14,16-41H,8-11,13H2,1-7H3;7-10,12-22H,1-6H3;/q2*-1;.

What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium has a molecular weight of 1745.91 g/mol, XLogP of 26.33, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 58280811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).