8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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

C71H61BN2OS — CID 174120425

About 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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 174120425) has the molecular formula C71H61BN2OS and a molecular weight of 1001.16 g/mol. Its IUPAC name is 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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: 174120425
• Molecular Formula: C71H61BN2OS
• Molecular Weight: 1001.16 g/mol
• Exact Mass: 1000.46
• IUPAC Name: 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)c2cc(C(C)(C)C)ccc2-4)cc1
• InChI: InChI=1S/C71H61BN2OS/c1-68(2,3)42-26-30-45(31-27-42)74-56-38-53-48(46-32-28-44(70(7,8)9)35-52(46)71(53,10)11)36-50(56)61-62-47-24-18-19-25-59(47)76-67(62)63-49-34-43(69(4,5)6)29-33-55(49)73-57-37-51-58(39-54(57)72(74)64(61)65(63)73)75-66(41-22-16-13-17-23-41)60(51)40-20-14-12-15-21-40/h12-39H,1-11H3
• InChIKey: HVIQCXSKFJWBIC-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.16
LogP ≤ 5	18.67
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 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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 174120425) is 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)c2cc(C(C)(C)C)ccc2-4)cc1.

What is the InChIKey of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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 HVIQCXSKFJWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H61BN2OS/c1-68(2,3)42-26-30-45(31-27-42)74-56-38-53-48(46-32-28-44(70(7,8)9)35-52(46)71(53,10)11)36-50(56)61-62-47-24-18-19-25-59(47)76-67(62)63-49-34-43(69(4,5)6)29-33-55(49)73-57-37-51-58(39-54(57)72(74)64(61)65(63)73)75-66(41-22-16-13-17-23-41)60(51)40-20-14-12-15-21-40/h12-39H,1-11H3.

What are the key properties of 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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 1001.16 g/mol, XLogP of 18.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-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 174120425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).