19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene

C56H47BN2OS2 — CID 174124016

About 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene

19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene (PubChem CID 174124016) has the molecular formula C56H47BN2OS2 and a molecular weight of 838.95 g/mol. Its IUPAC name is 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene
• PubChem CID: 174124016
• Molecular Formula: C56H47BN2OS2
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.32
• IUPAC Name: 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)cc1
• InChI: InChI=1S/C56H47BN2OS2/c1-54(2,3)30-14-18-33(19-15-30)59-44-27-41-35-20-16-32(56(7,8)9)25-48(35)61-49(41)28-39(44)36-21-22-37-38-26-40-34-12-10-11-13-45(34)60-46(40)29-43(38)58-51(37)50(36)57(59)53-52(58)42-24-31(55(4,5)6)17-23-47(42)62-53/h10-29H,1-9H3
• InChIKey: ZJAXGOQXGOJXCX-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	15.40
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 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The IUPAC name of 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene (CID 174124016) is 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene.

What is the SMILES notation for 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The canonical SMILES for 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)cc1.

What is the InChIKey of 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The InChIKey is ZJAXGOQXGOJXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2OS2/c1-54(2,3)30-14-18-33(19-15-30)59-44-27-41-35-20-16-32(56(7,8)9)25-48(35)61-49(41)28-39(44)36-21-22-37-38-26-40-34-12-10-11-13-45(34)60-46(40)29-43(38)58-51(37)50(36)57(59)53-52(58)42-24-31(55(4,5)6)17-23-47(42)62-53/h10-29H,1-9H3.

What are the key properties of 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene has a molecular weight of 838.95 g/mol, XLogP of 15.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19,33-ditert-butyl-26-(4-tert-butylphenyl)-11-oxa-23,36-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,30(35),31,33,37,40(44),41-nonadecaene is sourced from PubChem (CID 174124016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).