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

C86H73Br3IrN3 — CID 153439090

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

2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) (PubChem CID 153439090) has the molecular formula C86H73Br3IrN3 and a molecular weight of 1580.48 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
• PubChem CID: 153439090
• Molecular Formula: C86H73Br3IrN3
• Molecular Weight: 1580.48 g/mol
• Exact Mass: 1577.30
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
• SMILES: Cc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4Br)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4Br)C3)c(Br)c2)ncc1-c1ccccc1.[Ir+3]
• InChI: InChI=1S/C86H73Br3N3.Ir/c1-53-39-82(90-50-76(53)56-21-13-10-14-22-56)59-29-34-71(79(87)45-59)70-28-20-19-27-67(70)62-42-63(68-37-32-65(85(4,5)6)48-74(68)72-35-30-60(46-80(72)88)83-40-54(2)77(51-91-83)57-23-15-11-16-24-57)44-64(43-62)69-38-33-66(86(7,8)9)49-75(69)73-36-31-61(47-81(73)89)84-41-55(3)78(52-92-84)58-25-17-12-18-26-58;/h10-28,32-41,45-52,62-64H,42-44H2,1-9H3;/q-3;+3
• InChIKey: PWLWSOGYWPKGCS-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1580.48
LogP ≤ 5	24.92
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[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) (CID 153439090) is 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) is Cc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4Br)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4Br)C3)c(Br)c2)ncc1-c1ccccc1.[Ir+3].

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

The InChIKey is PWLWSOGYWPKGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H73Br3N3.Ir/c1-53-39-82(90-50-76(53)56-21-13-10-14-22-56)59-29-34-71(79(87)45-59)70-28-20-19-27-67(70)62-42-63(68-37-32-65(85(4,5)6)48-74(68)72-35-30-60(46-80(72)88)83-40-54(2)77(51-91-83)57-23-15-11-16-24-57)44-64(43-62)69-38-33-66(86(7,8)9)49-75(69)73-36-31-61(47-81(73)89)84-41-55(3)78(52-92-84)58-25-17-12-18-26-58;/h10-28,32-41,45-52,62-64H,42-44H2,1-9H3;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) has a molecular weight of 1580.48 g/mol, XLogP of 24.92, 12 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[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) is sourced from PubChem (CID 153439090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).