47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene

C62H59BN2OS — CID 174120572

About 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene

47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene (PubChem CID 174120572) has the molecular formula C62H59BN2OS and a molecular weight of 891.05 g/mol. Its IUPAC name is 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene.

Molecular Properties

• Compound Name: 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene
• PubChem CID: 174120572
• Molecular Formula: C62H59BN2OS
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.44
• IUPAC Name: 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8sc9ccccc9c8c(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC7(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C62H59BN2OS/c1-58(2,3)34-20-22-35(23-21-34)65-47-32-44-42(60(6,7)25-27-62(44,10)11)29-40(47)52-53-37-17-13-15-19-51(37)67-57(53)54-39-28-41-43(61(8,9)26-24-59(41,4)5)31-46(39)64-48-33-50-38(36-16-12-14-18-49(36)66-50)30-45(48)63(65)55(52)56(54)64/h12-23,28-33H,24-27H2,1-11H3
• InChIKey: WTUKVRKKGFIWTM-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

The IUPAC name of 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene (CID 174120572) is 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene.

What is the SMILES notation for 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

The canonical SMILES for 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8sc9ccccc9c8c(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC7(C)C)oc2ccccc25)cc1.

What is the InChIKey of 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

The InChIKey is WTUKVRKKGFIWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59BN2OS/c1-58(2,3)34-20-22-35(23-21-34)65-47-32-44-42(60(6,7)25-27-62(44,10)11)29-40(47)52-53-37-17-13-15-19-51(37)67-57(53)54-39-28-41-43(61(8,9)26-24-59(41,4)5)31-46(39)64-48-33-50-38(36-16-12-14-18-49(36)66-50)30-45(48)63(65)55(52)56(54)64/h12-23,28-33H,24-27H2,1-11H3.

What are the key properties of 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene?

47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene has a molecular weight of 891.05 g/mol, XLogP of 16.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-11-oxa-28-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.029,34.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),29,31,33,36(48),37,39(44),45-octadecaene is sourced from PubChem (CID 174120572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).