19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene

C62H45B2N3O2 — CID 168813410

About 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene

19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene (PubChem CID 168813410) has the molecular formula C62H45B2N3O2 and a molecular weight of 885.69 g/mol. Its IUPAC name is 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene.

Molecular Properties

• Compound Name: 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene
• PubChem CID: 168813410
• Molecular Formula: C62H45B2N3O2
• Molecular Weight: 885.69 g/mol
• Exact Mass: 885.37
• IUPAC Name: 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)c1cc(C(C)(C)C)cc4c1n3-c1c3c(cc5c1B4c1cc4c(cc1N5c1ccccc1)oc1ccccc14)N(c1ccccc1)c1cc4oc5ccccc5c4cc1B32
• InChI: InChI=1S/C62H45B2N3O2/c1-61(2,3)34-25-42-43-26-35(62(4,5)6)28-47-59(43)67-58(42)46(27-34)63-44-29-40-38-21-13-15-23-52(38)68-54(40)32-48(44)65(36-17-9-7-10-18-36)50-31-51-57(60(67)56(50)63)64(47)45-30-41-39-22-14-16-24-53(39)69-55(41)33-49(45)66(51)37-19-11-8-12-20-37/h7-33H,1-6H3
• InChIKey: UXDHELNAPQBAGC-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.69
LogP ≤ 5	12.40
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 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene?

The IUPAC name of 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene (CID 168813410) is 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene.

What is the SMILES notation for 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene?

The canonical SMILES for 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene is CC(C)(C)c1cc2c3c(c1)c1cc(C(C)(C)C)cc4c1n3-c1c3c(cc5c1B4c1cc4c(cc1N5c1ccccc1)oc1ccccc14)N(c1ccccc1)c1cc4oc5ccccc5c4cc1B32.

What is the InChIKey of 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene?

The InChIKey is UXDHELNAPQBAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45B2N3O2/c1-61(2,3)34-25-42-43-26-35(62(4,5)6)28-47-59(43)67-58(42)46(27-34)63-44-29-40-38-21-13-15-23-52(38)68-54(40)32-48(44)65(36-17-9-7-10-18-36)50-31-51-57(60(67)56(50)63)64(47)45-30-41-39-22-14-16-24-53(39)69-55(41)33-49(45)66(51)37-19-11-8-12-20-37/h7-33H,1-6H3.

What are the key properties of 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene?

19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene has a molecular weight of 885.69 g/mol, XLogP of 12.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene is sourced from PubChem (CID 168813410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).