2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)

C123H97Br3IrN9 — CID 153438899

About 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)

2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (PubChem CID 153438899) has the molecular formula C123H97Br3IrN9 and a molecular weight of 2133.12 g/mol. Its IUPAC name is 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+).

Molecular Properties

• Compound Name: 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
• PubChem CID: 153438899
• Molecular Formula: C123H97Br3IrN9
• Molecular Weight: 2133.12 g/mol
• Exact Mass: 2129.50
• IUPAC Name: 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4Br)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4Br)C3)c(Br)c2)c1.[Ir+3]
• InChI: InChI=1S/C123H97Br3N9.Ir/c1-121(2,3)97-51-56-101(107(72-97)105-54-46-85(69-110(105)125)112-58-49-92(75-128-112)119-132-115(88-40-24-36-81(62-88)77-28-14-10-15-29-77)130-116(133-119)89-41-25-37-82(63-89)78-30-16-11-17-31-78)95-66-94(100-44-22-23-45-103(100)104-53-48-87(71-109(104)124)114-74-99(60-61-127-114)123(7,8)9)67-96(68-95)102-57-52-98(122(4,5)6)73-108(102)106-55-47-86(70-111(106)126)113-59-50-93(76-129-113)120-134-117(90-42-26-38-83(64-90)79-32-18-12-19-33-79)131-118(135-120)91-43-27-39-84(65-91)80-34-20-13-21-35-80;/h10-45,49-65,69-76,94-96H,66-68H2,1-9H3;/q-3;+3
• InChIKey: KTAYHPDUJKBENF-UHFFFAOYSA-N
• XLogP: 33.33
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2133.12
LogP ≤ 5	33.33
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 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?

The IUPAC name of 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (CID 153438899) is 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+).

What is the SMILES notation for 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?

The canonical SMILES for 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4Br)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4Br)C3)c(Br)c2)c1.[Ir+3].

What is the InChIKey of 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?

The InChIKey is KTAYHPDUJKBENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H97Br3N9.Ir/c1-121(2,3)97-51-56-101(107(72-97)105-54-46-85(69-110(105)125)112-58-49-92(75-128-112)119-132-115(88-40-24-36-81(62-88)77-28-14-10-15-29-77)130-116(133-119)89-41-25-37-82(63-89)78-30-16-11-17-31-78)95-66-94(100-44-22-23-45-103(100)104-53-48-87(71-109(104)124)114-74-99(60-61-127-114)123(7,8)9)67-96(68-95)102-57-52-98(122(4,5)6)73-108(102)106-55-47-86(70-111(106)126)113-59-50-93(76-129-113)120-134-117(90-42-26-38-83(64-90)79-32-18-12-19-33-79)131-118(135-120)91-43-27-39-84(65-91)80-34-20-13-21-35-80;/h10-45,49-65,69-76,94-96H,66-68H2,1-9H3;/q-3;+3.

What are the key properties of 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?

2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) has a molecular weight of 2133.12 g/mol, XLogP of 33.33, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-[3-[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-bromobenzene-5-id-1-yl]-4-tert-butylphenyl]-5-[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 153438899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).