11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene

C50H23BO4 — CID 154593479

About 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene

11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene (PubChem CID 154593479) has the molecular formula C50H23BO4 and a molecular weight of 698.54 g/mol. Its IUPAC name is 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene.

Molecular Properties

• Compound Name: 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene
• PubChem CID: 154593479
• Molecular Formula: C50H23BO4
• Molecular Weight: 698.54 g/mol
• Exact Mass: 698.17
• IUPAC Name: 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene
• SMILES: c1cc2c3c(c1)-c1cc4c5ccccc5oc4c4c1c(cc1c5ccccc5oc14)B3c1cc3c4ccccc4oc3c3c1c-2cc1c2ccccc2oc13
• InChI: InChI=1S/C50H23BO4/c1-5-16-38-24(10-1)32-20-30-28-14-9-15-29-31-21-33-25-11-2-6-17-39(25)53-48(33)45-43(31)37(23-35-27-13-4-8-19-41(27)55-50(35)45)51(46(28)29)36-22-34-26-12-3-7-18-40(26)54-49(34)44(42(30)36)47(32)52-38/h1-23H
• InChIKey: DAYQBHSHFIKKBB-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 52.56 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.54
LogP ≤ 5	12.07
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 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene?

The IUPAC name of 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene (CID 154593479) is 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene.

What is the SMILES notation for 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene?

The canonical SMILES for 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene is c1cc2c3c(c1)-c1cc4c5ccccc5oc4c4c1c(cc1c5ccccc5oc14)B3c1cc3c4ccccc4oc3c3c1c-2cc1c2ccccc2oc13.

What is the InChIKey of 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene?

The InChIKey is DAYQBHSHFIKKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H23BO4/c1-5-16-38-24(10-1)32-20-30-28-14-9-15-29-31-21-33-25-11-2-6-17-39(25)53-48(33)45-43(31)37(23-35-27-13-4-8-19-41(27)55-50(35)45)51(46(28)29)36-22-34-26-12-3-7-18-40(26)54-49(34)44(42(30)36)47(32)52-38/h1-23H.

What are the key properties of 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene?

11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene has a molecular weight of 698.54 g/mol, XLogP of 12.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene is sourced from PubChem (CID 154593479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).