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

C75H69B3IrN3O6 — CID 140838773

About 5-[2-[3,5-bis[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 140838773) has the molecular formula C75H69B3IrN3O6 and a molecular weight of 1333.04 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 140838773
• Molecular Formula: C75H69B3IrN3O6
• Molecular Weight: 1333.04 g/mol
• Exact Mass: 1333.51
• IUPAC Name: 5-[2-[3,5-bis[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: CC1(C)OB(c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)cc6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)cc6)nc5)c4)cn3)cc2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/C75H69B3N3O6.Ir/c1-70(2)71(3,4)83-76(82-70)58-34-25-49(26-35-58)67-40-31-52(46-79-67)61-19-13-16-22-64(61)55-43-56(65-23-17-14-20-62(65)53-32-41-68(80-47-53)50-27-36-59(37-28-50)77-84-72(5,6)73(7,8)85-77)45-57(44-55)66-24-18-15-21-63(66)54-33-42-69(81-48-54)51-29-38-60(39-30-51)78-86-74(9,10)75(11,12)87-78;/h13-25,27,29,31-48H,1-12H3;/q-3;+3
• InChIKey: OADAUKLXRLNKGU-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.04
LogP ≤ 5	15.17
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 140838773) is 5-[2-[3,5-bis[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) is CC1(C)OB(c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)cc6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]cc(B7OC(C)(C)C(C)(C)O7)cc6)nc5)c4)cn3)cc2)OC1(C)C.[Ir+3].

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

The InChIKey is OADAUKLXRLNKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H69B3N3O6.Ir/c1-70(2)71(3,4)83-76(82-70)58-34-25-49(26-35-58)67-40-31-52(46-79-67)61-19-13-16-22-64(61)55-43-56(65-23-17-14-20-62(65)53-32-41-68(80-47-53)50-27-36-59(37-28-50)77-84-72(5,6)73(7,8)85-77)45-57(44-55)66-24-18-15-21-63(66)54-33-42-69(81-48-54)51-29-38-60(39-30-51)78-86-74(9,10)75(11,12)87-78;/h13-25,27,29,31-48H,1-12H3;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1333.04 g/mol, XLogP of 15.17, 12 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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 140838773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).