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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+)

C78H74B2IrN3O4 — CID 140838851

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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+) (PubChem CID 140838851) has the molecular formula C78H74B2IrN3O4 and a molecular weight of 1331.31 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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+)
• PubChem CID: 140838851
• Molecular Formula: C78H74B2IrN3O4
• Molecular Weight: 1331.31 g/mol
• Exact Mass: 1331.55
• 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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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-c5ccc(-c6[c-]cc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)c4)cn3)c2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/C78H74B2N3O4.Ir/c1-72(2)67-37-33-52(46-68(67)73(3,4)74(72,5)6)71-40-36-55(49-83-71)63-29-17-20-32-66(63)58-42-56(64-30-18-15-27-61(64)53-34-38-69(81-47-53)50-23-21-25-59(44-50)79-84-75(7,8)76(9,10)85-79)41-57(43-58)65-31-19-16-28-62(65)54-35-39-70(82-48-54)51-24-22-26-60(45-51)80-86-77(11,12)78(13,14)87-80;/h15-22,25-32,34-49H,1-14H3;/q-3;+3
• InChIKey: WMWFFHHJUBVAID-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.31
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+) (CID 140838851) 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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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-c5ccc(-c6[c-]cc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+)?

The InChIKey is WMWFFHHJUBVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74B2N3O4.Ir/c1-72(2)67-37-33-52(46-68(67)73(3,4)74(72,5)6)71-40-36-55(49-83-71)63-29-17-20-32-66(63)58-42-56(64-30-18-15-27-61(64)53-34-38-69(81-47-53)50-23-21-25-59(44-50)79-84-75(7,8)76(9,10)85-79)41-57(43-58)65-31-19-16-28-62(65)54-35-39-70(82-48-54)51-24-22-26-60(45-51)80-86-77(11,12)78(13,14)87-80;/h15-22,25-32,34-49H,1-14H3;/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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+) has a molecular weight of 1331.31 g/mol, XLogP of 17.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+) is sourced from PubChem (CID 140838851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).