5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene

C58H59BN2OS — CID 174121504

About 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene

5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene (PubChem CID 174121504) has the molecular formula C58H59BN2OS and a molecular weight of 843.00 g/mol. Its IUPAC name is 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene.

Molecular Properties

• Compound Name: 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene
• PubChem CID: 174121504
• Molecular Formula: C58H59BN2OS
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.44
• IUPAC Name: 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C58H59BN2OS/c1-54(2,3)32-18-22-35(23-19-32)61-43-31-41-40(57(10,11)26-27-58(41,12)13)30-38(43)46-47-36-16-14-15-17-45(36)63-52(47)48-37-28-33(55(4,5)6)20-24-42(37)60-50-39-29-34(56(7,8)9)21-25-44(39)62-53(50)59(61)49(46)51(48)60/h14-25,28-31H,26-27H2,1-13H3
• InChIKey: QFJVONMPVPQNLU-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	15.38
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 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene?

The IUPAC name of 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene (CID 174121504) is 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene.

What is the SMILES notation for 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene?

The canonical SMILES for 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene?

The InChIKey is QFJVONMPVPQNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2OS/c1-54(2,3)32-18-22-35(23-19-32)61-43-31-41-40(57(10,11)26-27-58(41,12)13)30-38(43)46-47-36-16-14-15-17-45(36)63-52(47)48-37-28-33(55(4,5)6)20-24-42(37)60-50-39-29-34(56(7,8)9)21-25-44(39)62-53(50)59(61)49(46)51(48)60/h14-25,28-31H,26-27H2,1-13H3.

What are the key properties of 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene?

5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene has a molecular weight of 843.00 g/mol, XLogP of 15.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene is sourced from PubChem (CID 174121504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).