31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene

C62H43B2NO4S — CID 168813413

About 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene

31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene (PubChem CID 168813413) has the molecular formula C62H43B2NO4S and a molecular weight of 919.72 g/mol. Its IUPAC name is 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene.

Molecular Properties

• Compound Name: 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
• PubChem CID: 168813413
• Molecular Formula: C62H43B2NO4S
• Molecular Weight: 919.72 g/mol
• Exact Mass: 919.31
• IUPAC Name: 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
• SMILES: CC(C)(C)c1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c(oc6ccccc62)c2c1N5c1c(cc5c(oc6ccccc65)c1S2)B4c1cc(C(C)(C)C)cc(-c2ccccc2)c1O3
• InChI: InChI=1S/C62H43B2NO4S/c1-61(2,3)34-25-38(32-17-9-7-10-18-32)55-44(27-34)63-42-29-40-36-21-13-15-23-46(36)66-57(40)59-52(42)65-53-43(30-41-37-22-14-16-24-47(37)67-58(41)60(53)70-59)64-45-28-35(62(4,5)6)26-39(33-19-11-8-12-20-33)56(45)69-49-31-48(68-55)50(63)54(65)51(49)64/h7-31H,1-6H3
• InChIKey: IQVXXBBXJWQIFK-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 47.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.72
LogP ≤ 5	13.22
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 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?

The IUPAC name of 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene (CID 168813413) is 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene.

What is the SMILES notation for 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?

The canonical SMILES for 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene is CC(C)(C)c1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c(oc6ccccc62)c2c1N5c1c(cc5c(oc6ccccc65)c1S2)B4c1cc(C(C)(C)C)cc(-c2ccccc2)c1O3.

What is the InChIKey of 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?

The InChIKey is IQVXXBBXJWQIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43B2NO4S/c1-61(2,3)34-25-38(32-17-9-7-10-18-32)55-44(27-34)63-42-29-40-36-21-13-15-23-46(36)66-57(40)59-52(42)65-53-43(30-41-37-22-14-16-24-47(37)67-58(41)60(53)70-59)64-45-28-35(62(4,5)6)26-39(33-19-11-8-12-20-33)56(45)69-49-31-48(68-55)50(63)54(65)51(49)64/h7-31H,1-6H3.

What are the key properties of 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?

31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene has a molecular weight of 919.72 g/mol, XLogP of 13.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene is sourced from PubChem (CID 168813413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).