11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene

C56H37B2N3O2 — CID 159822975

About 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene

11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene (PubChem CID 159822975) has the molecular formula C56H37B2N3O2 and a molecular weight of 805.56 g/mol. Its IUPAC name is 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene.

Molecular Properties

• Compound Name: 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene
• PubChem CID: 159822975
• Molecular Formula: C56H37B2N3O2
• Molecular Weight: 805.56 g/mol
• Exact Mass: 805.31
• IUPAC Name: 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene
• SMILES: Cc1ccc2c(c1)B1c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc3N(c3ccccc3)c3cccc(c31)O2)N(c1ccccc1)c1cccc2c1B6c1cc(C)ccc1O2
• InChI: InChI=1S/C56H37B2N3O2/c1-34-24-26-51-43(28-34)57-41-30-39-40-31-42-50(60(37-16-8-4-9-17-37)46-21-13-23-54-56(46)58(42)44-29-35(2)25-27-52(44)63-54)33-48(40)61(38-18-10-5-11-19-38)47(39)32-49(41)59(36-14-6-3-7-15-36)45-20-12-22-53(62-51)55(45)57/h3-33H,1-2H3
• InChIKey: LBJXVQDIHRKUQV-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.56
LogP ≤ 5	10.21
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-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene?

The IUPAC name of 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene (CID 159822975) is 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene.

What is the SMILES notation for 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene?

The canonical SMILES for 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene is Cc1ccc2c(c1)B1c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc3N(c3ccccc3)c3cccc(c31)O2)N(c1ccccc1)c1cccc2c1B6c1cc(C)ccc1O2.

What is the InChIKey of 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene?

The InChIKey is LBJXVQDIHRKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37B2N3O2/c1-34-24-26-51-43(28-34)57-41-30-39-40-31-42-50(60(37-16-8-4-9-17-37)46-21-13-23-54-56(46)58(42)44-29-35(2)25-27-52(44)63-54)33-48(40)61(38-18-10-5-11-19-38)47(39)32-49(41)59(36-14-6-3-7-15-36)45-20-12-22-53(62-51)55(45)57/h3-33H,1-2H3.

What are the key properties of 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene?

11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene has a molecular weight of 805.56 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-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),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene is sourced from PubChem (CID 159822975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).