2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)

C208H231B2Br4IrN6O4 — CID 159408220

About 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)

2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+) (PubChem CID 159408220) has the molecular formula C208H231B2Br4IrN6O4 and a molecular weight of 3412.63 g/mol. Its IUPAC name is 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+).

Molecular Properties

• Compound Name: 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)
• PubChem CID: 159408220
• Molecular Formula: C208H231B2Br4IrN6O4
• Molecular Weight: 3412.63 g/mol
• Exact Mass: 3407.46
• IUPAC Name: 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)
• SMILES: C=[N+]1C=CC=C[C-]1c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.C=[N+]1C=CC=C[C-]1c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.C=[N+]1C=CC=C[C-]1c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.[Ir+3]
• InChI: InChI=1S/3C38H38N.C37H40Br2.C30H52B2O4.C27H25Br2N3.Ir/c3*1-37(2,3)34-18-14-27(15-19-34)31-24-32(28-16-20-35(21-17-28)38(4,5)6)26-33(25-31)29-11-10-12-30(23-29)36-13-8-9-22-39(36)7;1-3-5-7-9-11-27-13-17-29(18-14-27)37(30-19-15-28(16-20-30)12-10-8-6-4-2)35-25-31(38)21-23-33(35)34-24-22-32(39)26-36(34)37;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31;1-2-3-4-5-6-19-7-9-20(10-8-19)25-30-26(21-11-15-23(28)16-12-21)32-27(31-25)22-13-17-24(29)18-14-22;/h3*8-11,13-26H,7H2,1-6H3;13-26H,3-12H2,1-2H3;21-22H,11-20H2,1-10H3;7-18H,2-6H2,1H3;/q3*-1;;;;+3
• InChIKey: VTGSSVVEXUMXGQ-UHFFFAOYSA-N
• XLogP: 56.15
• TPSA: 84.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3412.63
LogP ≤ 5	56.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)?

The IUPAC name of 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+) (CID 159408220) is 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+).

What is the SMILES notation for 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)?

The canonical SMILES for 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+) is C=[N+]1C=CC=C[C-]1c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.C=[N+]1C=CC=C[C-]1c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.C=[N+]1C=CC=C[C-]1c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.[Ir+3].

What is the InChIKey of 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)?

The InChIKey is VTGSSVVEXUMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H38N.C37H40Br2.C30H52B2O4.C27H25Br2N3.Ir/c3*1-37(2,3)34-18-14-27(15-19-34)31-24-32(28-16-20-35(21-17-28)38(4,5)6)26-33(25-31)29-11-10-12-30(23-29)36-13-8-9-22-39(36)7;1-3-5-7-9-11-27-13-17-29(18-14-27)37(30-19-15-28(16-20-30)12-10-8-6-4-2)35-25-31(38)21-23-33(35)34-24-22-32(39)26-36(34)37;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31;1-2-3-4-5-6-19-7-9-20(10-8-19)25-30-26(21-11-15-23(28)16-12-21)32-27(31-25)22-13-17-24(29)18-14-22;/h3*8-11,13-26H,7H2,1-6H3;13-26H,3-12H2,1-2H3;21-22H,11-20H2,1-10H3;7-18H,2-6H2,1H3;/q3*-1;;;;+3.

What are the key properties of 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+)?

2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+) has a molecular weight of 3412.63 g/mol, XLogP of 56.15, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;tris(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-methylidenepyridin-1-ium-2-ide);2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium(3+) is sourced from PubChem (CID 159408220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).