8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene

C64H56BN3OS — CID 174118656

About 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene

8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene (PubChem CID 174118656) has the molecular formula C64H56BN3OS and a molecular weight of 926.05 g/mol. Its IUPAC name is 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene.

Molecular Properties

• Compound Name: 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
• PubChem CID: 174118656
• Molecular Formula: C64H56BN3OS
• Molecular Weight: 926.05 g/mol
• Exact Mass: 925.42
• IUPAC Name: 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4oc5cc(C(C)(C)C)ccc5c4cc32)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C64H56BN3OS/c1-61(2,3)36-21-25-39(26-22-36)68-49-31-42-40-27-23-38(63(7,8)9)30-51(40)69-52(42)32-44(49)55-54-41-19-15-16-20-45(41)64(10,11)57(54)56-43-29-37(62(4,5)6)24-28-48(43)67-50-34-53-47(33-46(50)65(68)58(55)59(56)67)66-60(70-53)35-17-13-12-14-18-35/h12-34H,1-11H3
• InChIKey: WSUMXIGXHMYYNI-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 34.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.05
LogP ≤ 5	16.40
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 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The IUPAC name of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene (CID 174118656) is 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene.

What is the SMILES notation for 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The canonical SMILES for 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4oc5cc(C(C)(C)C)ccc5c4cc32)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The InChIKey is WSUMXIGXHMYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BN3OS/c1-61(2,3)36-21-25-39(26-22-36)68-49-31-42-40-27-23-38(63(7,8)9)30-51(40)69-52(42)32-44(49)55-54-41-19-15-16-20-45(41)64(10,11)57(54)56-43-29-37(62(4,5)6)24-28-48(43)67-50-34-53-47(33-46(50)65(68)58(55)59(56)67)66-60(70-53)35-17-13-12-14-18-35/h12-34H,1-11H3.

What are the key properties of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene has a molecular weight of 926.05 g/mol, XLogP of 16.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,30-ditert-butyl-15-(4-tert-butylphenyl)-35,35-dimethyl-21-phenyl-5-oxa-22-thia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.06,11.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,6(11),7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene is sourced from PubChem (CID 174118656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).