6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene

C62H43B2NO4 — CID 168813380

About 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene

6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene (PubChem CID 168813380) has the molecular formula C62H43B2NO4 and a molecular weight of 887.65 g/mol. Its IUPAC name is 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene.

Molecular Properties

• Compound Name: 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene
• PubChem CID: 168813380
• Molecular Formula: C62H43B2NO4
• Molecular Weight: 887.65 g/mol
• Exact Mass: 887.34
• IUPAC Name: 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene
• SMILES: CC(C)(C)c1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c6ccccc6oc2c2c6c7oc8ccccc8c7cc(c6n-5c12)B4c1cc(C(C)(C)C)cc(-c2ccccc2)c1O3
• InChI: InChI=1S/C62H43B2NO4/c1-61(2,3)34-25-38(32-17-9-7-10-18-32)57-44(27-34)63-42-29-40-36-21-13-15-23-46(36)66-59(40)50-51-55-43(30-41-37-22-14-16-24-47(37)67-60(41)51)64-45-28-35(62(4,5)6)26-39(33-19-11-8-12-20-33)58(45)69-49-31-48(68-57)52(63)56(53(49)64)65(55)54(42)50/h7-31H,1-6H3
• InChIKey: RXTXKKLRDBQSPD-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 49.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.65
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene?

The IUPAC name of 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene (CID 168813380) is 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene.

What is the SMILES notation for 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene?

The canonical SMILES for 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene is CC(C)(C)c1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c6ccccc6oc2c2c6c7oc8ccccc8c7cc(c6n-5c12)B4c1cc(C(C)(C)C)cc(-c2ccccc2)c1O3.

What is the InChIKey of 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene?

The InChIKey is RXTXKKLRDBQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43B2NO4/c1-61(2,3)34-25-38(32-17-9-7-10-18-32)57-44(27-34)63-42-29-40-36-21-13-15-23-46(36)66-59(40)50-51-55-43(30-41-37-22-14-16-24-47(37)67-60(41)51)64-45-28-35(62(4,5)6)26-39(33-19-11-8-12-20-33)58(45)69-49-31-48(68-57)52(63)56(53(49)64)65(55)54(42)50/h7-31H,1-6H3.

What are the key properties of 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene?

6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene has a molecular weight of 887.65 g/mol, XLogP of 12.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene is sourced from PubChem (CID 168813380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).