2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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

C60H55BFIrN3O-2 — CID 177263942

About 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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 177263942) has the molecular formula C60H55BFIrN3O-2 and a molecular weight of 1056.15 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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: 177263942
• Molecular Formula: C60H55BFIrN3O-2
• Molecular Weight: 1056.15 g/mol
• Exact Mass: 1056.41
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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)(C)c1ccc2c(c1)B1c3c(cc(-c4ccc[c-]c4-c4ccccn4)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C47H44BN2O.C13H11FN.Ir/c1-45(2,3)29-17-19-39-34(24-29)35-25-31(47(7,8)9)27-37-44(35)50(39)40-22-28(32-14-10-11-15-33(32)38-16-12-13-21-49-38)23-42-43(40)48(37)36-26-30(46(4,5)6)18-20-41(36)51-42;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h10-14,16-27H,1-9H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: NCKMQYYODFAPST-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.15
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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 177263942) is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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)(C)c1ccc2c(c1)B1c3c(cc(-c4ccc[c-]c4-c4ccccn4)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2.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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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 NCKMQYYODFAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BN2O.C13H11FN.Ir/c1-45(2,3)29-17-19-39-34(24-29)35-25-31(47(7,8)9)27-37-44(35)50(39)40-22-28(32-14-10-11-15-33(32)38-16-12-13-21-49-38)23-42-43(40)48(37)36-26-30(46(4,5)6)18-20-41(36)51-42;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h10-14,16-27H,1-9H3;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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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 1056.15 g/mol, XLogP of 13.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-24-(2-pyridin-2-ylbenzene-3-id-1-yl)-21-oxa-2-aza-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 177263942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).