2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

C87H93B3IrN3O6 — CID 140838927

About 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (PubChem CID 140838927) has the molecular formula C87H93B3IrN3O6 and a molecular weight of 1501.37 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• PubChem CID: 140838927
• Molecular Formula: C87H93B3IrN3O6
• Molecular Weight: 1501.37 g/mol
• Exact Mass: 1501.70
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)c3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3]
• InChI: InChI=1S/C87H93B3N3O6.Ir/c1-79(2,3)61-40-43-91-76(52-61)55-34-37-70(73(49-55)88-94-82(10,11)83(12,13)95-88)67-31-25-22-28-64(67)58-46-59(65-29-23-26-32-68(65)71-38-35-56(77-53-62(41-44-92-77)80(4,5)6)50-74(71)89-96-84(14,15)85(16,17)97-89)48-60(47-58)66-30-24-27-33-69(66)72-39-36-57(78-54-63(42-45-93-78)81(7,8)9)51-75(72)90-98-86(18,19)87(20,21)99-90;/h22-33,37-54H,1-21H3;/q-3;+3
• InChIKey: NUOJUMFSXKKALT-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.37
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (CID 140838927) is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)c3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The InChIKey is NUOJUMFSXKKALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H93B3N3O6.Ir/c1-79(2,3)61-40-43-91-76(52-61)55-34-37-70(73(49-55)88-94-82(10,11)83(12,13)95-88)67-31-25-22-28-64(67)58-46-59(65-29-23-26-32-68(65)71-38-35-56(77-53-62(41-44-92-77)80(4,5)6)50-74(71)89-96-84(14,15)85(16,17)97-89)48-60(47-58)66-30-24-27-33-69(66)72-39-36-57(78-54-63(42-45-93-78)81(7,8)9)51-75(72)90-98-86(18,19)87(20,21)99-90;/h22-33,37-54H,1-21H3;/q-3;+3.

What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) has a molecular weight of 1501.37 g/mol, XLogP of 19.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is sourced from PubChem (CID 140838927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).