2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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

C90H87BFIrN5O-2 — CID 177263638

About 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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 177263638) has the molecular formula C90H87BFIrN5O-2 and a molecular weight of 1476.75 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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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: 177263638
• Molecular Formula: C90H87BFIrN5O-2
• Molecular Weight: 1476.75 g/mol
• Exact Mass: 1476.66
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-]ccc3c2oc2c(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4)cccc23)nc2ccccc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C77H76BN4O.C13H11FN.Ir/c1-44(2)52-22-19-23-53(45(3)4)69(52)82-65-29-18-17-28-62(65)79-73(82)57-27-21-26-56-55-25-20-24-54(71(55)83-72(56)57)46-38-66-68-67(39-46)81-63-36-32-48(75(8,9)10)40-58(63)59-41-50(77(14,15)16)43-61(70(59)81)78(68)60-42-49(76(11,12)13)33-37-64(60)80(66)51-34-30-47(31-35-51)74(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h17-26,28-45H,1-16H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: OKBKWXVKWGDWAJ-UHFFFAOYSA-N
• XLogP: 22.51
• TPSA: 52.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1476.75
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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 177263638) is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-]ccc3c2oc2c(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4)cccc23)nc2ccccc21.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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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 OKBKWXVKWGDWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H76BN4O.C13H11FN.Ir/c1-44(2)52-22-19-23-53(45(3)4)69(52)82-65-29-18-17-28-62(65)79-73(82)57-27-21-26-56-55-25-20-24-54(71(55)83-72(56)57)46-38-66-68-67(39-46)81-63-36-32-48(75(8,9)10)40-58(63)59-41-50(77(14,15)16)43-61(70(59)81)78(68)60-42-49(76(11,12)13)33-37-64(60)80(66)51-34-30-47(31-35-51)74(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h17-26,28-45H,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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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 1476.75 g/mol, XLogP of 22.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-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 177263638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).