5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene

C56H47BN2O3 — CID 174121453

About 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene

5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene (PubChem CID 174121453) has the molecular formula C56H47BN2O3 and a molecular weight of 806.81 g/mol. Its IUPAC name is 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
• PubChem CID: 174121453
• Molecular Formula: C56H47BN2O3
• Molecular Weight: 806.81 g/mol
• Exact Mass: 806.37
• IUPAC Name: 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4oc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C56H47BN2O3/c1-54(2,3)30-18-22-33(23-19-30)59-41-28-36-34-14-10-12-16-42(34)60-45(36)29-38(41)46-47-35-15-11-13-17-43(35)61-52(47)48-37-26-31(55(4,5)6)20-24-40(37)58-50-39-27-32(56(7,8)9)21-25-44(39)62-53(50)57(59)49(46)51(48)58/h10-29H,1-9H3
• InChIKey: HXRUWEWPTXKFKR-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 47.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.81
LogP ≤ 5	14.46
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 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

The IUPAC name of 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene (CID 174121453) is 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene.

What is the SMILES notation for 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

The canonical SMILES for 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4oc5ccccc5c4cc32)cc1.

What is the InChIKey of 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

The InChIKey is HXRUWEWPTXKFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2O3/c1-54(2,3)30-18-22-33(23-19-30)59-41-28-36-34-14-10-12-16-42(34)60-45(36)29-38(41)46-47-35-15-11-13-17-43(35)61-52(47)48-37-26-31(55(4,5)6)20-24-40(37)58-50-39-27-32(56(7,8)9)21-25-44(39)62-53(50)57(59)49(46)51(48)58/h10-29H,1-9H3.

What are the key properties of 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?

5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene has a molecular weight of 806.81 g/mol, XLogP of 14.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene is sourced from PubChem (CID 174121453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).