6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene

C50H35B2NO4S — CID 168813381

About 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene

6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene (PubChem CID 168813381) has the molecular formula C50H35B2NO4S and a molecular weight of 767.52 g/mol. Its IUPAC name is 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene.

Molecular Properties

• Compound Name: 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene
• PubChem CID: 168813381
• Molecular Formula: C50H35B2NO4S
• Molecular Weight: 767.52 g/mol
• Exact Mass: 767.25
• IUPAC Name: 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)B1c4cc5c(cc4Oc4cc6c7c(c41)N3c1c(cc(C(C)(C)C)cc1B7c1cc3c(cc1O6)oc1ccccc13)S2)oc1ccccc15
• InChI: InChI=1S/C50H35B2NO4S/c1-49(2,3)24-15-32-46-42(17-24)58-43-18-25(50(4,5)6)16-33-47(43)53(46)48-44-40(56-38-21-36-28(19-30(38)51(32)44)26-11-7-9-13-34(26)54-36)23-41-45(48)52(33)31-20-29-27-12-8-10-14-35(27)55-37(29)22-39(31)57-41/h7-23H,1-6H3
• InChIKey: GIQZUXAENDDCBH-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 47.98 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.52
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene?

The IUPAC name of 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene (CID 168813381) is 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene.

What is the SMILES notation for 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene?

The canonical SMILES for 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene is CC(C)(C)c1cc2c3c(c1)B1c4cc5c(cc4Oc4cc6c7c(c41)N3c1c(cc(C(C)(C)C)cc1B7c1cc3c(cc1O6)oc1ccccc13)S2)oc1ccccc15.

What is the InChIKey of 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene?

The InChIKey is GIQZUXAENDDCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35B2NO4S/c1-49(2,3)24-15-32-46-42(17-24)58-43-18-25(50(4,5)6)16-33-47(43)53(46)48-44-40(56-38-21-36-28(19-30(38)51(32)44)26-11-7-9-13-34(26)54-36)23-41-45(48)52(33)31-20-29-27-12-8-10-14-35(27)55-37(29)22-39(31)57-41/h7-23H,1-6H3.

What are the key properties of 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene?

6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene has a molecular weight of 767.52 g/mol, XLogP of 9.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene is sourced from PubChem (CID 168813381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).