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

C146H106Br3IrN12 — CID 153438909

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

2-[6-[4-[2-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (PubChem CID 153438909) has the molecular formula C146H106Br3IrN12 and a molecular weight of 2460.47 g/mol. Its IUPAC name is 2-[6-[4-[2-[3,5-bis[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]cyclohexyl]phenyl]-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-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
• PubChem CID: 153438909
• Molecular Formula: C146H106Br3IrN12
• Molecular Weight: 2460.47 g/mol
• Exact Mass: 2456.58
• IUPAC Name: 2-[6-[4-[2-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
• SMILES: CC(C)(C)c1ccc(C2CC(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3Br)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3Br)C2)c(-c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2Br)c1.[Ir+3]
• InChI: InChI=1S/C146H106Br3N12.Ir/c1-145(2,3)119-65-70-122(128(87-119)126-68-60-105(85-131(126)148)134-73-63-114(90-151-134)143-158-138(109-53-29-47-100(77-109)94-37-17-9-18-38-94)154-139(159-143)110-54-30-48-101(78-110)95-39-19-10-20-40-95)117-81-116(121-57-25-26-58-124(121)125-67-59-104(84-130(125)147)133-72-62-113(89-150-133)142-156-136(107-51-27-45-98(75-107)92-33-13-7-14-34-92)153-137(157-142)108-52-28-46-99(76-108)93-35-15-8-16-36-93)82-118(83-117)123-71-66-120(146(4,5)6)88-129(123)127-69-61-106(86-132(127)149)135-74-64-115(91-152-135)144-160-140(111-55-31-49-102(79-111)96-41-21-11-22-42-96)155-141(161-144)112-56-32-50-103(80-112)97-43-23-12-24-44-97;/h7-58,62-80,84-91,116-118H,81-83H2,1-6H3;/q-3;+3
• InChIKey: WRECOFAOEYNOOP-UHFFFAOYSA-N
• XLogP: 38.55
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2460.47
LogP ≤ 5	38.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[3,5-bis[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]cyclohexyl]phenyl]-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-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (CID 153438909) is 2-[6-[4-[2-[3,5-bis[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]cyclohexyl]phenyl]-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-[3,5-bis[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]cyclohexyl]phenyl]-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-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is CC(C)(C)c1ccc(C2CC(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3Br)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3Br)C2)c(-c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2Br)c1.[Ir+3].

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

The InChIKey is WRECOFAOEYNOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H106Br3N12.Ir/c1-145(2,3)119-65-70-122(128(87-119)126-68-60-105(85-131(126)148)134-73-63-114(90-151-134)143-158-138(109-53-29-47-100(77-109)94-37-17-9-18-38-94)154-139(159-143)110-54-30-48-101(78-110)95-39-19-10-20-40-95)117-81-116(121-57-25-26-58-124(121)125-67-59-104(84-130(125)147)133-72-62-113(89-150-133)142-156-136(107-51-27-45-98(75-107)92-33-13-7-14-34-92)153-137(157-142)108-52-28-46-99(76-108)93-35-15-8-16-36-93)82-118(83-117)123-71-66-120(146(4,5)6)88-129(123)127-69-61-106(86-132(127)149)135-74-64-115(91-152-135)144-160-140(111-55-31-49-102(79-111)96-41-21-11-22-42-96)155-141(161-144)112-56-32-50-103(80-112)97-43-23-12-24-44-97;/h7-58,62-80,84-91,116-118H,81-83H2,1-6H3;/q-3;+3.

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

2-[6-[4-[2-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) has a molecular weight of 2460.47 g/mol, XLogP of 38.55, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-[3,5-bis[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]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 153438909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).