2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

C81H73BrIrN3 — CID 153438993

About 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (PubChem CID 153438993) has the molecular formula C81H73BrIrN3 and a molecular weight of 1360.62 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• PubChem CID: 153438993
• Molecular Formula: C81H73BrIrN3
• Molecular Weight: 1360.62 g/mol
• Exact Mass: 1359.46
• IUPAC Name: 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)C3)c(Br)c2)c1.[Ir+3]
• InChI: InChI=1S/C81H73BrN3.Ir/c1-79(2,3)61-33-38-65(73(50-61)68-35-30-55(76-28-18-20-41-83-76)47-71(68)53-22-12-10-13-23-53)59-44-58(64-26-16-17-27-67(64)70-37-32-57(49-75(70)82)78-52-63(40-43-85-78)81(7,8)9)45-60(46-59)66-39-34-62(80(4,5)6)51-74(66)69-36-31-56(77-29-19-21-42-84-77)48-72(69)54-24-14-11-15-25-54;/h10-29,33-43,47-52,58-60H,44-46H2,1-9H3;/q-3;+3
• InChIKey: VJAOGTASVVIZAM-UHFFFAOYSA-N
• XLogP: 22.10
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.62
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (CID 153438993) is 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)C3)c(Br)c2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The InChIKey is VJAOGTASVVIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H73BrN3.Ir/c1-79(2,3)61-33-38-65(73(50-61)68-35-30-55(76-28-18-20-41-83-76)47-71(68)53-22-12-10-13-23-53)59-44-58(64-26-16-17-27-67(64)70-37-32-57(49-75(70)82)78-52-63(40-43-85-78)81(7,8)9)45-60(46-59)66-39-34-62(80(4,5)6)51-74(66)69-36-31-56(77-29-19-21-42-84-77)48-72(69)54-24-14-11-15-25-54;/h10-29,33-43,47-52,58-60H,44-46H2,1-9H3;/q-3;+3.

What are the key properties of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) has a molecular weight of 1360.62 g/mol, XLogP of 22.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is sourced from PubChem (CID 153438993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).