20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene

C50H25BN2O2 — CID 176875734

About 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene

20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene (PubChem CID 176875734) has the molecular formula C50H25BN2O2 and a molecular weight of 696.57 g/mol. Its IUPAC name is 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene.

Molecular Properties

• Compound Name: 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene
• PubChem CID: 176875734
• Molecular Formula: C50H25BN2O2
• Molecular Weight: 696.57 g/mol
• Exact Mass: 696.20
• IUPAC Name: 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene
• SMILES: c1cc2c3c(c1)-n1c4ccoc4c4c5c6ccccc6c6ccccc6c5cc(c41)B3c1occ3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13
• InChI: InChI=1S/C50H25BN2O2/c1-3-14-30-26(10-1)28-12-5-7-16-32(28)42-34(30)20-21-38-44(42)36-25-55-50-47(36)52(38)39-18-9-19-40-46(39)51(50)37-24-35-31-15-4-2-11-27(31)29-13-6-8-17-33(29)43(35)45-48(37)53(40)41-22-23-54-49(41)45/h1-25H
• InChIKey: ULXYSFRTNVFXLE-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.57
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene?

The IUPAC name of 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene (CID 176875734) is 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene.

What is the SMILES notation for 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene?

The canonical SMILES for 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene is c1cc2c3c(c1)-n1c4ccoc4c4c5c6ccccc6c6ccccc6c5cc(c41)B3c1occ3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13.

What is the InChIKey of 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene?

The InChIKey is ULXYSFRTNVFXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H25BN2O2/c1-3-14-30-26(10-1)28-12-5-7-16-32(28)42-34(30)20-21-38-44(42)36-25-55-50-47(36)52(38)39-18-9-19-40-46(39)51(50)37-24-35-31-15-4-2-11-27(31)29-13-6-8-17-33(29)43(35)45-48(37)53(40)41-22-23-54-49(41)45/h1-25H.

What are the key properties of 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene?

20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene has a molecular weight of 696.57 g/mol, XLogP of 11.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,51-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,18.130,49.04,17.05,10.011,16.019,23.025,53.031,48.034,47.035,40.041,46.024,55.052,54]pentapentaconta-2,4(17),5,7,9,11,13,15,18(55),19(23),21,25,27,29(53),31(48),32,34(47),35,37,39,41,43,45,49,52(54)-pentacosaene is sourced from PubChem (CID 176875734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).