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

C75H75B3IrN3O6 — CID 153438937

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]cyclohexyl]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]cyclohexyl]phenyl]-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153438937) has the molecular formula C75H75B3IrN3O6 and a molecular weight of 1339.09 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]cyclohexyl]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]cyclohexyl]phenyl]-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153438937
• Molecular Formula: C75H75B3IrN3O6
• Molecular Weight: 1339.09 g/mol
• Exact Mass: 1339.56
• 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]cyclohexyl]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(-c4ccccc4C4CC(c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)CC(c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)C4)cn3)c2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/C75H75B3N3O6.Ir/c1-70(2)71(3,4)83-76(82-70)58-25-19-22-49(43-58)67-37-34-52(46-79-67)61-28-13-16-31-64(61)55-40-56(65-32-17-14-29-62(65)53-35-38-68(80-47-53)50-23-20-26-59(44-50)77-84-72(5,6)73(7,8)85-77)42-57(41-55)66-33-18-15-30-63(66)54-36-39-69(81-48-54)51-24-21-27-60(45-51)78-86-74(9,10)75(11,12)87-78;/h13-21,25-39,43-48,55-57H,40-42H2,1-12H3;/q-3;+3
• InChIKey: GEVJYYOONPIUAY-UHFFFAOYSA-N
• XLogP: 15.00
• 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	1339.09
LogP ≤ 5	15.00
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]cyclohexyl]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]cyclohexyl]phenyl]-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153438937) 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]cyclohexyl]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]cyclohexyl]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]cyclohexyl]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(-c4ccccc4C4CC(c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)CC(c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)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]cyclohexyl]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 GEVJYYOONPIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H75B3N3O6.Ir/c1-70(2)71(3,4)83-76(82-70)58-25-19-22-49(43-58)67-37-34-52(46-79-67)61-28-13-16-31-64(61)55-40-56(65-32-17-14-29-62(65)53-35-38-68(80-47-53)50-23-20-26-59(44-50)77-84-72(5,6)73(7,8)85-77)42-57(41-55)66-33-18-15-30-63(66)54-36-39-69(81-48-54)51-24-21-27-60(45-51)78-86-74(9,10)75(11,12)87-78;/h13-21,25-39,43-48,55-57H,40-42H2,1-12H3;/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]cyclohexyl]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]cyclohexyl]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 1339.09 g/mol, XLogP of 15.00, 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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]cyclohexyl]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 153438937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).