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

C81H73B3IrN3O6 — CID 140838522

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

5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 140838522) has the molecular formula C81H73B3IrN3O6 and a molecular weight of 1409.14 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 140838522
• Molecular Formula: C81H73B3IrN3O6
• Molecular Weight: 1409.14 g/mol
• Exact Mass: 1409.54
• IUPAC Name: 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: CC1(C)OB(c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)cc(-c5ccccc5-c5cnc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)cc5-c5ccccc5)c4)cn3)c2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/C81H73B3N3O6.Ir/c1-76(2)77(3,4)89-82(88-76)62-30-22-27-54(46-62)73-41-39-57(50-85-73)65-33-16-18-35-67(65)59-43-60(68-36-19-17-34-66(68)58-40-42-74(86-51-58)55-28-23-31-63(47-55)83-90-78(5,6)79(7,8)91-83)45-61(44-59)69-37-20-21-38-70(69)72-52-87-75(49-71(72)53-25-14-13-15-26-53)56-29-24-32-64(48-56)84-92-80(9,10)81(11,12)93-84;/h13-26,30-52H,1-12H3;/q-3;+3
• InChIKey: ONACSNIOQNCGOM-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.14
LogP ≤ 5	16.84
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 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 140838522) is 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) is CC1(C)OB(c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)cc(-c5ccccc5-c5cnc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)cc5-c5ccccc5)c4)cn3)c2)OC1(C)C.[Ir+3].

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

The InChIKey is ONACSNIOQNCGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H73B3N3O6.Ir/c1-76(2)77(3,4)89-82(88-76)62-30-22-27-54(46-62)73-41-39-57(50-85-73)65-33-16-18-35-67(65)59-43-60(68-36-19-17-34-66(68)58-40-42-74(86-51-58)55-28-23-31-63(47-55)83-90-78(5,6)79(7,8)91-83)45-61(44-59)69-37-20-21-38-70(69)72-52-87-75(49-71(72)53-25-14-13-15-26-53)56-29-24-32-64(48-56)84-92-80(9,10)81(11,12)93-84;/h13-26,30-52H,1-12H3;/q-3;+3.

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

5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1409.14 g/mol, XLogP of 16.84, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 140838522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).