8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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

C62H51BN2O2S — CID 174119549

About 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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

8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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 174119549) has the molecular formula C62H51BN2O2S and a molecular weight of 898.98 g/mol. Its IUPAC name is 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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: 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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: 174119549
• Molecular Formula: C62H51BN2O2S
• Molecular Weight: 898.98 g/mol
• Exact Mass: 898.38
• IUPAC Name: 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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(N2B3c4cc5oc(-c6ccccc6)cc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)cc1
• InChI: InChI=1S/C62H51BN2O2S/c1-60(2,3)36-19-23-39(24-20-36)65-47-33-53-42(40-25-21-38(62(7,8)9)30-52(40)68-53)31-44(47)54-55-41-17-13-14-18-49(41)67-59(55)56-43-29-37(61(4,5)6)22-26-46(43)64-48-27-35-28-50(34-15-11-10-12-16-34)66-51(35)32-45(48)63(65)57(54)58(56)64/h10-33H,1-9H3
• InChIKey: NGQGMQAQMJXPBY-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.98
LogP ≤ 5	16.59
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)-21-phenyl-20,35-dioxa-11-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 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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 174119549) is 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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(N2B3c4cc5oc(-c6ccccc6)cc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)cc1.

What is the InChIKey of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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 NGQGMQAQMJXPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN2O2S/c1-60(2,3)36-19-23-39(24-20-36)65-47-33-53-42(40-25-21-38(62(7,8)9)30-52(40)68-53)31-44(47)54-55-41-17-13-14-18-49(41)67-59(55)56-43-29-37(61(4,5)6)22-26-46(43)64-48-27-35-28-50(34-15-11-10-12-16-34)66-51(35)32-45(48)63(65)57(54)58(56)64/h10-33H,1-9H3.

What are the key properties of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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?

8,30-ditert-butyl-15-(4-tert-butylphenyl)-21-phenyl-20,35-dioxa-11-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 898.98 g/mol, XLogP of 16.59, 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)-21-phenyl-20,35-dioxa-11-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 174119549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).