7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene

C74H67BN2S — CID 174118561

About 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene

7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene (PubChem CID 174118561) has the molecular formula C74H67BN2S and a molecular weight of 1027.24 g/mol. Its IUPAC name is 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene.

Molecular Properties

• Compound Name: 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
• PubChem CID: 174118561
• Molecular Formula: C74H67BN2S
• Molecular Weight: 1027.24 g/mol
• Exact Mass: 1026.51
• IUPAC Name: 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccc(C(C)(C)C)cc2-4)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C74H67BN2S/c1-70(2,3)44-28-32-47(33-29-44)77-59-40-56-50(49-36-45(71(4,5)6)30-34-55(49)73(56,10)11)38-52(59)64-63-48-26-20-21-27-54(48)74(12,13)66(63)65-51-37-46(72(7,8)9)31-35-58(51)76-60-39-53-61(41-57(60)75(77)67(64)68(65)76)78-69(43-24-18-15-19-25-43)62(53)42-22-16-14-17-23-42/h14-41H,1-13H3
• InChIKey: SDXHGXZBOHLBHJ-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.24
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The IUPAC name of 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene (CID 174118561) is 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene.

What is the SMILES notation for 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The canonical SMILES for 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5sc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccc(C(C)(C)C)cc2-4)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The InChIKey is SDXHGXZBOHLBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H67BN2S/c1-70(2,3)44-28-32-47(33-29-44)77-59-40-56-50(49-36-45(71(4,5)6)30-34-55(49)73(56,10)11)38-52(59)64-63-48-26-20-21-27-54(48)74(12,13)66(63)65-51-37-46(72(7,8)9)31-35-58(51)76-60-39-53-61(41-57(60)75(77)67(64)68(65)76)78-69(43-24-18-15-19-25-43)62(53)42-22-16-14-17-23-42/h14-41H,1-13H3.

What are the key properties of 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene has a molecular weight of 1027.24 g/mol, XLogP of 19.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11,35,35-tetramethyl-21,22-diphenyl-20-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene is sourced from PubChem (CID 174118561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).