8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene

C58H55BN2OS — CID 174120066

About 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene

8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene (PubChem CID 174120066) has the molecular formula C58H55BN2OS and a molecular weight of 838.97 g/mol. Its IUPAC name is 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene
• PubChem CID: 174120066
• Molecular Formula: C58H55BN2OS
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.41
• IUPAC Name: 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),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(oc7ccccc76)c(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)cc1
• InChI: InChI=1S/C58H55BN2OS/c1-55(2,3)32-17-22-36(23-18-32)61-45-30-39-37-24-19-35(58(10,11)12)29-47(37)63-48(39)31-41(45)51-52-53-49(50-38-15-13-14-16-46(38)62-54(50)51)40-27-33(56(4,5)6)20-25-43(40)60(53)44-26-21-34(57(7,8)9)28-42(44)59(52)61/h13-31H,1-12H3
• InChIKey: HGSHSWSSLWFJSI-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	15.48
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 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The IUPAC name of 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene (CID 174120066) is 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),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 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The canonical SMILES for 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),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(oc7ccccc76)c(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)cc1.

What is the InChIKey of 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The InChIKey is HGSHSWSSLWFJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55BN2OS/c1-55(2,3)32-17-22-36(23-18-32)61-45-30-39-37-24-19-35(58(10,11)12)29-47(37)63-48(39)31-41(45)51-52-53-49(50-38-15-13-14-16-46(38)62-54(50)51)40-27-33(56(4,5)6)20-25-43(40)60(53)44-26-21-34(57(7,8)9)28-42(44)59(52)61/h13-31H,1-12H3.

What are the key properties of 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene has a molecular weight of 838.97 g/mol, XLogP of 15.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene is sourced from PubChem (CID 174120066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).