11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene

C50H39B2NO4 — CID 160722890

About 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene

11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene (PubChem CID 160722890) has the molecular formula C50H39B2NO4 and a molecular weight of 739.49 g/mol. Its IUPAC name is 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene.

Molecular Properties

• Compound Name: 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
• PubChem CID: 160722890
• Molecular Formula: C50H39B2NO4
• Molecular Weight: 739.49 g/mol
• Exact Mass: 739.31
• IUPAC Name: 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc3Oc3cccc(c31)O2)Oc1cccc2c1B6c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C50H39B2NO4/c1-49(2,3)28-18-20-39-33(22-28)51-35-24-31-32-25-36-46(57-44-17-11-15-42-48(44)52(36)34-23-29(50(4,5)6)19-21-40(34)55-42)27-38(32)53(30-12-8-7-9-13-30)37(31)26-45(35)56-43-16-10-14-41(54-39)47(43)51/h7-27H,1-6H3
• InChIKey: RSLPEZFUQGTUFI-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 41.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.49
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

The IUPAC name of 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene (CID 160722890) is 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene.

What is the SMILES notation for 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

The canonical SMILES for 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene is CC(C)(C)c1ccc2c(c1)B1c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc3Oc3cccc(c31)O2)Oc1cccc2c1B6c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

The InChIKey is RSLPEZFUQGTUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39B2NO4/c1-49(2,3)28-18-20-39-33(22-28)51-35-24-31-32-25-36-46(57-44-17-11-15-42-48(44)52(36)34-23-29(50(4,5)6)19-21-40(34)55-42)27-38(32)53(30-12-8-7-9-13-30)37(31)26-45(35)56-43-16-10-14-41(54-39)47(43)51/h7-27H,1-6H3.

What are the key properties of 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene has a molecular weight of 739.49 g/mol, XLogP of 8.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene is sourced from PubChem (CID 160722890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).