5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene

C45H23B2N3O2 — CID 176787220

About 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene

5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene (PubChem CID 176787220) has the molecular formula C45H23B2N3O2 and a molecular weight of 659.32 g/mol. Its IUPAC name is 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene.

Molecular Properties

• Compound Name: 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene
• PubChem CID: 176787220
• Molecular Formula: C45H23B2N3O2
• Molecular Weight: 659.32 g/mol
• Exact Mass: 659.20
• IUPAC Name: 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene
• SMILES: c1ccc2c(c1)Oc1nc3c4c5c(cc3c3c1B2c1cccc2c6ccccc6n-3c12)Oc1ccccc1B5c1cccc2c3ccccc3n-4c12
• InChI: InChI=1S/C45H23B2N3O2/c1-5-19-33-24(11-1)26-13-10-18-32-41(26)49(33)43-28-23-37-38-44(40(28)48-45-39(43)47(32)30-16-4-8-22-36(30)52-45)50-34-20-6-2-12-25(34)27-14-9-17-31(42(27)50)46(38)29-15-3-7-21-35(29)51-37/h1-23H
• InChIKey: ZQNPDEJCSJBVCA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 41.21 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.32
LogP ≤ 5	6.30
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 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene?

The IUPAC name of 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene (CID 176787220) is 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene.

What is the SMILES notation for 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene?

The canonical SMILES for 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene is c1ccc2c(c1)Oc1nc3c4c5c(cc3c3c1B2c1cccc2c6ccccc6n-3c12)Oc1ccccc1B5c1cccc2c3ccccc3n-4c12.

What is the InChIKey of 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene?

The InChIKey is ZQNPDEJCSJBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B2N3O2/c1-5-19-33-24(11-1)26-13-10-18-32-41(26)49(33)43-28-23-37-38-44(40(28)48-45-39(43)47(32)30-16-4-8-22-36(30)52-45)50-34-20-6-2-12-25(34)27-14-9-17-31(42(27)50)46(38)29-15-3-7-21-35(29)51-37/h1-23H.

What are the key properties of 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene?

5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene has a molecular weight of 659.32 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,29-dioxa-3,24,48-triaza-12,36-diboratetradecacyclo[26.20.1.14,12.113,17.137,41.02,26.06,11.018,23.030,35.036,49.042,47.024,51.025,52.048,50]dopentaconta-1,3,6,8,10,13(51),14,16,18,20,22,25(52),26,28(49),30,32,34,37(50),38,40,42,44,46-tricosaene is sourced from PubChem (CID 176787220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).