2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium

C68H63BFIrN3O2-2 — CID 177264235

About 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium

2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (PubChem CID 177264235) has the molecular formula C68H63BFIrN3O2-2 and a molecular weight of 1176.30 g/mol. Its IUPAC name is 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

Molecular Properties

• Compound Name: 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
• PubChem CID: 177264235
• Molecular Formula: C68H63BFIrN3O2-2
• Molecular Weight: 1176.30 g/mol
• Exact Mass: 1176.46
• IUPAC Name: 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc(-c3ccc4c5c6c(cc4c3)Oc3ccc(C(C)(C)C)cc3B6c3cc(C(C)(C)C)ccc3O5)c2)nc2ccccc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C55H52BN2O2.C13H11FN.Ir/c1-32(2)40-17-14-18-41(33(3)4)51(40)58-46-20-12-11-19-45(46)57-53(58)36-16-13-15-34(27-36)35-21-24-42-37(28-35)29-49-50-52(42)60-48-26-23-39(55(8,9)10)31-44(48)56(50)43-30-38(54(5,6)7)22-25-47(43)59-49;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h11-15,17-33H,1-10H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: DTRLLIDQZRQIGA-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.30
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The IUPAC name of 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (CID 177264235) is 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

What is the SMILES notation for 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The canonical SMILES for 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc(-c3ccc4c5c6c(cc4c3)Oc3ccc(C(C)(C)C)cc3B6c3cc(C(C)(C)C)ccc3O5)c2)nc2ccccc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir].

What is the InChIKey of 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The InChIKey is DTRLLIDQZRQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52BN2O2.C13H11FN.Ir/c1-32(2)40-17-14-18-41(33(3)4)51(40)58-46-20-12-11-19-45(46)57-53(58)36-16-13-15-34(27-36)35-21-24-42-37(28-35)29-49-50-52(42)60-48-26-23-39(55(8,9)10)31-44(48)56(50)43-30-38(54(5,6)7)22-25-47(43)59-49;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h11-15,17-33H,1-10H3;3,5-8H,1-2H3;/q2*-1;.

What are the key properties of 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium has a molecular weight of 1176.30 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is sourced from PubChem (CID 177264235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).