2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)

C86H80Br2IrN3 — CID 153439088

About 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)

2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+) (PubChem CID 153439088) has the molecular formula C86H80Br2IrN3 and a molecular weight of 1507.63 g/mol. Its IUPAC name is 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)
• PubChem CID: 153439088
• Molecular Formula: C86H80Br2IrN3
• Molecular Weight: 1507.63 g/mol
• Exact Mass: 1505.43
• IUPAC Name: 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)
• SMILES: CC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4[c-]ccc(Br)c4)cc3-c3ccccc3)C2)c(-c2cnc(-c3[c-]ccc(Br)c3)cc2-c2ccccc2)c1.[Ir+3]
• InChI: InChI=1S/C86H80Br2N3.Ir/c1-82(2,3)63-35-37-69(73(47-63)75-52-90-80(56-27-21-29-65(87)44-56)49-71(75)54-23-15-13-16-24-54)61-41-60(68-32-20-19-31-67(68)59-34-40-79(89-51-59)58-33-39-77-78(46-58)85(9,10)86(11,12)84(77,7)8)42-62(43-61)70-38-36-64(83(4,5)6)48-74(70)76-53-91-81(57-28-22-30-66(88)45-57)50-72(76)55-25-17-14-18-26-55;/h13-26,29-32,34-40,44-53,60-62H,41-43H2,1-12H3;/q-3;+3
• InChIKey: IVCPIZUTHKUEAK-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1507.63
LogP ≤ 5	24.16
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-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)?

The IUPAC name of 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+) (CID 153439088) is 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+).

What is the SMILES notation for 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)?

The canonical SMILES for 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+) is CC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4[c-]ccc(Br)c4)cc3-c3ccccc3)C2)c(-c2cnc(-c3[c-]ccc(Br)c3)cc2-c2ccccc2)c1.[Ir+3].

What is the InChIKey of 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)?

The InChIKey is IVCPIZUTHKUEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80Br2N3.Ir/c1-82(2,3)63-35-37-69(73(47-63)75-52-90-80(56-27-21-29-65(87)44-56)49-71(75)54-23-15-13-16-24-54)61-41-60(68-32-20-19-31-67(68)59-34-40-79(89-51-59)58-33-39-77-78(46-58)85(9,10)86(11,12)84(77,7)8)42-62(43-61)70-38-36-64(83(4,5)6)48-74(70)76-53-91-81(57-28-22-30-66(88)45-57)50-72(76)55-25-17-14-18-26-55;/h13-26,29-32,34-40,44-53,60-62H,41-43H2,1-12H3;/q-3;+3.

What are the key properties of 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)?

2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+) has a molecular weight of 1507.63 g/mol, XLogP of 24.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+) is sourced from PubChem (CID 153439088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).