2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C84H85BFIrN5-2 — CID 177264157

About 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 177264157) has the molecular formula C84H85BFIrN5-2 and a molecular weight of 1386.67 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 177264157
• Molecular Formula: C84H85BFIrN5-2
• Molecular Weight: 1386.67 g/mol
• Exact Mass: 1386.65
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc(-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C71H74BN4.C13H11FN.Ir/c1-42(2)52-23-20-24-53(43(3)4)65(52)76-61-35-45(25-32-58(61)73-67(76)44-21-18-17-19-22-44)46-36-62-64-63(37-46)75-59-33-28-48(69(8,9)10)38-54(59)55-39-50(71(14,15)16)41-57(66(55)75)72(64)56-40-49(70(11,12)13)29-34-60(56)74(62)51-30-26-47(27-31-51)68(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h17-21,23-43H,1-16H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: SVEAWBJAYNNSEM-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.67
LogP ≤ 5	20.61
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-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 177264157) is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccc(-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir].

What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is SVEAWBJAYNNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74BN4.C13H11FN.Ir/c1-42(2)52-23-20-24-53(43(3)4)65(52)76-61-35-45(25-32-58(61)73-67(76)44-21-18-17-19-22-44)46-36-62-64-63(37-46)75-59-33-28-48(69(8,9)10)38-54(59)55-39-50(71(14,15)16)41-57(66(55)75)72(64)56-40-49(70(11,12)13)29-34-60(56)74(62)51-30-26-47(27-31-51)68(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h17-21,23-43H,1-16H3;3,5-8H,1-2H3;/q2*-1;.

What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1386.67 g/mol, XLogP of 20.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 177264157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).