19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene

C54H47BN2OS — CID 174120724

About 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene

19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene (PubChem CID 174120724) has the molecular formula C54H47BN2OS and a molecular weight of 782.86 g/mol. Its IUPAC name is 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene
• PubChem CID: 174120724
• Molecular Formula: C54H47BN2OS
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.35
• IUPAC Name: 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(sc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2ccccc24)cc1
• InChI: InChI=1S/C54H47BN2OS/c1-52(2,3)30-18-22-33(23-19-30)57-42-29-44-36(34-14-10-12-16-43(34)58-44)28-38(42)48-49-50-46(47-35-15-11-13-17-45(35)59-51(47)48)37-26-31(53(4,5)6)20-24-40(37)56(50)41-25-21-32(54(7,8)9)27-39(41)55(49)57/h10-29H,1-9H3
• InChIKey: TVHQVCNYKQZRBZ-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	14.18
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 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The IUPAC name of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene (CID 174120724) is 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene.

What is the SMILES notation for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The canonical SMILES for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(sc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2ccccc24)cc1.

What is the InChIKey of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The InChIKey is TVHQVCNYKQZRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2OS/c1-52(2,3)30-18-22-33(23-19-30)57-42-29-44-36(34-14-10-12-16-43(34)58-44)28-38(42)48-49-50-46(47-35-15-11-13-17-45(35)59-51(47)48)37-26-31(53(4,5)6)20-24-40(37)56(50)41-25-21-32(54(7,8)9)27-39(41)55(49)57/h10-29H,1-9H3.

What are the key properties of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene has a molecular weight of 782.86 g/mol, XLogP of 14.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11-oxa-38-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene is sourced from PubChem (CID 174120724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).