[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)

C108H84IrN3O3 — CID 140838402

About [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)

[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+) (PubChem CID 140838402) has the molecular formula C108H84IrN3O3 and a molecular weight of 1664.09 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+).

Molecular Properties

• Compound Name: [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)
• PubChem CID: 140838402
• Molecular Formula: C108H84IrN3O3
• Molecular Weight: 1664.09 g/mol
• Exact Mass: 1663.61
• IUPAC Name: [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4C(=O)c4cccc(-c5ccccc5)c4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4C(=O)c4cccc(-c5ccccc5)c4)c3)c(C(=O)c3cccc(-c4ccccc4)c3)c2)c1.[Ir+3]
• InChI: InChI=1S/C108H84N3O3.Ir/c1-106(2,3)85-52-55-109-100(67-85)76-46-49-94(97(64-76)103(112)79-37-25-34-73(58-79)70-28-13-10-14-29-70)91-43-22-19-40-88(91)82-61-83(89-41-20-23-44-92(89)95-50-47-77(101-68-86(53-56-110-101)107(4,5)6)65-98(95)104(113)80-38-26-35-74(59-80)71-30-15-11-16-31-71)63-84(62-82)90-42-21-24-45-93(90)96-51-48-78(102-69-87(54-57-111-102)108(7,8)9)66-99(96)105(114)81-39-27-36-75(60-81)72-32-17-12-18-33-72;/h10-45,49-69H,1-9H3;/q-3;+3
• InChIKey: YHDPLLOQQLEVGZ-UHFFFAOYSA-N
• XLogP: 26.86
• TPSA: 89.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.09
LogP ≤ 5	26.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)?

The IUPAC name of [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+) (CID 140838402) is [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+).

What is the SMILES notation for [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)?

The canonical SMILES for [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4C(=O)c4cccc(-c5ccccc5)c4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4C(=O)c4cccc(-c5ccccc5)c4)c3)c(C(=O)c3cccc(-c4ccccc4)c3)c2)c1.[Ir+3].

What is the InChIKey of [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)?

The InChIKey is YHDPLLOQQLEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H84N3O3.Ir/c1-106(2,3)85-52-55-109-100(67-85)76-46-49-94(97(64-76)103(112)79-37-25-34-73(58-79)70-28-13-10-14-29-70)91-43-22-19-40-88(91)82-61-83(89-41-20-23-44-92(89)95-50-47-77(101-68-86(53-56-110-101)107(4,5)6)65-98(95)104(113)80-38-26-35-74(59-80)71-30-15-11-16-31-71)63-84(62-82)90-42-21-24-45-93(90)96-51-48-78(102-69-87(54-57-111-102)108(7,8)9)66-99(96)105(114)81-39-27-36-75(60-81)72-32-17-12-18-33-72;/h10-45,49-69H,1-9H3;/q-3;+3.

What are the key properties of [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)?

[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+) has a molecular weight of 1664.09 g/mol, XLogP of 26.86, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+) is sourced from PubChem (CID 140838402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).