5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)

C72H66B3IrN6O6 — CID 140838340

About 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)

5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+) (PubChem CID 140838340) has the molecular formula C72H66B3IrN6O6 and a molecular weight of 1336.01 g/mol. Its IUPAC name is 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+).

Molecular Properties

• Compound Name: 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)
• PubChem CID: 140838340
• Molecular Formula: C72H66B3IrN6O6
• Molecular Weight: 1336.01 g/mol
• Exact Mass: 1336.50
• IUPAC Name: 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)
• SMILES: CC1(C)OB(c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)nc6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)nc6)nc5)c4)cn3)cn2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/C72H66B3N6O6.Ir/c1-67(2)68(3,4)83-73(82-67)64-34-28-49(43-79-64)61-31-25-46(40-76-61)55-19-13-16-22-58(55)52-37-53(59-23-17-14-20-56(59)47-26-32-62(77-41-47)50-29-35-65(80-44-50)74-84-69(5,6)70(7,8)85-74)39-54(38-52)60-24-18-15-21-57(60)48-27-33-63(78-42-48)51-30-36-66(81-45-51)75-86-71(9,10)72(11,12)87-75;/h13-27,31-45H,1-12H3;/q-3;+3
• InChIKey: AFGZGIQPOXTWDQ-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 132.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.01
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)?

The IUPAC name of 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+) (CID 140838340) is 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+).

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

The canonical SMILES for 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+) is CC1(C)OB(c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)nc6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)nc6)nc5)c4)cn3)cn2)OC1(C)C.[Ir+3].

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

The InChIKey is AFGZGIQPOXTWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66B3N6O6.Ir/c1-67(2)68(3,4)83-73(82-67)64-34-28-49(43-79-64)61-31-25-46(40-76-61)55-19-13-16-22-58(55)52-37-53(59-23-17-14-20-56(59)47-26-32-62(77-41-47)50-29-35-65(80-44-50)74-84-69(5,6)70(7,8)85-74)39-54(38-52)60-24-18-15-21-57(60)48-27-33-63(78-42-48)51-30-36-66(81-45-51)75-86-71(9,10)72(11,12)87-75;/h13-27,31-45H,1-12H3;/q-3;+3.

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

5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+) has a molecular weight of 1336.01 g/mol, XLogP of 13.36, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+) is sourced from PubChem (CID 140838340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).