33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene

C58H43BN2O2S — CID 174122418

About 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene

33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene (PubChem CID 174122418) has the molecular formula C58H43BN2O2S and a molecular weight of 842.87 g/mol. Its IUPAC name is 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene
• PubChem CID: 174122418
• Molecular Formula: C58H43BN2O2S
• Molecular Weight: 842.87 g/mol
• Exact Mass: 842.31
• IUPAC Name: 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4oc5cc(C(C)(C)C)ccc5c4cc32)cc1
• InChI: InChI=1S/C58H43BN2O2S/c1-57(2,3)34-16-19-36(20-17-34)61-47-28-44-38-21-18-35(58(4,5)6)26-50(38)63-51(44)29-42(47)39-22-23-40-41-27-43-37-14-10-11-15-49(37)62-52(43)30-46(41)60-48-31-54-33(24-45(48)59(61)55(39)56(40)60)25-53(64-54)32-12-8-7-9-13-32/h7-31H,1-6H3
• InChIKey: OKAJELXZKYHVKO-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.87
LogP ≤ 5	15.30
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 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The IUPAC name of 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene (CID 174122418) is 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene.

What is the SMILES notation for 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The canonical SMILES for 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4oc5cc(C(C)(C)C)ccc5c4cc32)cc1.

What is the InChIKey of 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The InChIKey is OKAJELXZKYHVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2O2S/c1-57(2,3)34-16-19-36(20-17-34)61-47-28-44-38-21-18-35(58(4,5)6)26-50(38)63-51(44)29-42(47)39-22-23-40-41-27-43-37-14-10-11-15-49(37)62-52(43)30-46(41)60-48-31-54-33(24-45(48)59(61)55(39)56(40)60)25-53(64-54)32-12-8-7-9-13-32/h7-31H,1-6H3.

What are the key properties of 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene has a molecular weight of 842.87 g/mol, XLogP of 15.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-26-(4-tert-butylphenyl)-20-phenyl-11,36-dioxa-19-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene is sourced from PubChem (CID 174122418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).