5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene

C63H59BN2OS — CID 174121174

About 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene

5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene (PubChem CID 174121174) has the molecular formula C63H59BN2OS and a molecular weight of 903.06 g/mol. Its IUPAC name is 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene.

Molecular Properties

• Compound Name: 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene
• PubChem CID: 174121174
• Molecular Formula: C63H59BN2OS
• Molecular Weight: 903.06 g/mol
• Exact Mass: 902.44
• IUPAC Name: 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C63H59BN2OS/c1-59(2,3)34-21-24-36(25-22-34)66-48-32-44-39(37-17-13-15-19-43(37)63(44,11)12)30-40(48)51-52-38-18-14-16-20-49(38)67-57(52)53-41-31-45-46(62(9,10)28-27-61(45,7)8)33-47(41)65-55-42-29-35(60(4,5)6)23-26-50(42)68-58(55)64(66)54(51)56(53)65/h13-26,29-33H,27-28H2,1-12H3
• InChIKey: GFCRZLRRFWHYQR-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.06
LogP ≤ 5	16.39
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 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

The IUPAC name of 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene (CID 174121174) is 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene.

What is the SMILES notation for 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

The canonical SMILES for 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

The InChIKey is GFCRZLRRFWHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN2OS/c1-59(2,3)34-21-24-36(25-22-34)66-48-32-44-39(37-17-13-15-19-43(37)63(44,11)12)30-40(48)51-52-38-18-14-16-20-49(38)67-57(52)53-41-31-45-46(62(9,10)28-27-61(45,7)8)33-47(41)65-55-42-29-35(60(4,5)6)23-26-50(42)68-58(55)64(66)54(51)56(53)65/h13-26,29-33H,27-28H2,1-12H3.

What are the key properties of 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene has a molecular weight of 903.06 g/mol, XLogP of 16.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene is sourced from PubChem (CID 174121174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).