4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium

C50H44BFIrN2O2-2 — CID 177264161

About 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium

4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (PubChem CID 177264161) has the molecular formula C50H44BFIrN2O2-2 and a molecular weight of 926.94 g/mol. Its IUPAC name is 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

Molecular Properties

• Compound Name: 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
• PubChem CID: 177264161
• Molecular Formula: C50H44BFIrN2O2-2
• Molecular Weight: 926.94 g/mol
• Exact Mass: 927.31
• IUPAC Name: 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4ccnc(-c5[c-]cccc5)c4)cc(c31)O2.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C37H33BNO2.C13H11FN.Ir/c1-36(2,3)26-12-14-31-28(21-26)38-29-22-27(37(4,5)6)13-15-32(29)41-34-20-25(19-33(40-31)35(34)38)24-16-17-39-30(18-24)23-10-8-7-9-11-23;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h7-10,12-22H,1-6H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: JKEGVXROINFQOI-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.94
LogP ≤ 5	10.84
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 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The IUPAC name of 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (CID 177264161) is 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

What is the SMILES notation for 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The canonical SMILES for 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4ccnc(-c5[c-]cccc5)c4)cc(c31)O2.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir].

What is the InChIKey of 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The InChIKey is JKEGVXROINFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BNO2.C13H11FN.Ir/c1-36(2,3)26-12-14-31-28(21-26)38-29-22-27(37(4,5)6)13-15-32(29)41-34-20-25(19-33(40-31)35(34)38)24-16-17-39-30(18-24)23-10-8-7-9-11-23;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h7-10,12-22H,1-6H3;3,5-8H,1-2H3;/q2*-1;.

What are the key properties of 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium has a molecular weight of 926.94 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-phenylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is sourced from PubChem (CID 177264161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).