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

C60H55BFIrN3S-2 — CID 177264251

About 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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 177264251) has the molecular formula C60H55BFIrN3S-2 and a molecular weight of 1072.21 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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: 177264251
• Molecular Formula: C60H55BFIrN3S-2
• Molecular Weight: 1072.21 g/mol
• Exact Mass: 1072.38
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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(-c4c[c-]c(-c5ccccn5)cc4)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)S2.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C47H44BN2S.C13H11FN.Ir/c1-45(2,3)31-17-19-39-34(24-31)35-25-33(47(7,8)9)27-37-44(35)50(39)40-22-30(28-13-15-29(16-14-28)38-12-10-11-21-49-38)23-42-43(40)48(37)36-26-32(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;/h10-15,17-27H,1-9H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: VLKBJHSINJTQKI-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.21
LogP ≤ 5	13.80
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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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 177264251) is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-24-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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(-c4c[c-]c(-c5ccccn5)cc4)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)S2.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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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 VLKBJHSINJTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BN2S.C13H11FN.Ir/c1-45(2,3)31-17-19-39-34(24-31)35-25-33(47(7,8)9)27-37-44(35)50(39)40-22-30(28-13-15-29(16-14-28)38-12-10-11-21-49-38)23-42-43(40)48(37)36-26-32(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;/h10-15,17-27H,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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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 1072.21 g/mol, XLogP of 13.80, 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-(4-pyridin-2-ylbenzene-5-id-1-yl)-21-thia-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 177264251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).