2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

C87H92B2IrN3O4 — CID 153438945

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

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (PubChem CID 153438945) has the molecular formula C87H92B2IrN3O4 and a molecular weight of 1457.55 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• PubChem CID: 153438945
• Molecular Formula: C87H92B2IrN3O4
• Molecular Weight: 1457.55 g/mol
• Exact Mass: 1457.69
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccccc4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3]
• InChI: InChI=1S/C87H92B2N3O4.Ir/c1-81(2,3)63-41-44-90-78(53-63)57-35-38-72(75(50-57)56-27-19-18-20-28-56)69-32-24-21-29-66(69)60-47-61(67-30-22-25-33-70(67)73-39-36-58(79-54-64(42-45-91-79)82(4,5)6)51-76(73)88-93-84(10,11)85(12,13)94-88)49-62(48-60)68-31-23-26-34-71(68)74-40-37-59(80-55-65(43-46-92-80)83(7,8)9)52-77(74)89-95-86(14,15)87(16,17)96-89;/h18-34,38-46,50-55,60-62H,47-49H2,1-17H3;/q-3;+3
• InChIKey: VJJFNSLTEKVQHR-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1457.55
LogP ≤ 5	20.26
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 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (CID 153438945) is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccccc4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3].

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

The InChIKey is VJJFNSLTEKVQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H92B2N3O4.Ir/c1-81(2,3)63-41-44-90-78(53-63)57-35-38-72(75(50-57)56-27-19-18-20-28-56)69-32-24-21-29-66(69)60-47-61(67-30-22-25-33-70(67)73-39-36-58(79-54-64(42-45-91-79)82(4,5)6)51-76(73)88-93-84(10,11)85(12,13)94-88)49-62(48-60)68-31-23-26-34-71(68)74-40-37-59(80-55-65(43-46-92-80)83(7,8)9)52-77(74)89-95-86(14,15)87(16,17)96-89;/h18-34,38-46,50-55,60-62H,47-49H2,1-17H3;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) has a molecular weight of 1457.55 g/mol, XLogP of 20.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is sourced from PubChem (CID 153438945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).