2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene

C48H25BN2 — CID 177113103

About 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene

2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene (PubChem CID 177113103) has the molecular formula C48H25BN2 and a molecular weight of 640.55 g/mol. Its IUPAC name is 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene.

Molecular Properties

• Compound Name: 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
• PubChem CID: 177113103
• Molecular Formula: C48H25BN2
• Molecular Weight: 640.55 g/mol
• Exact Mass: 640.21
• IUPAC Name: 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
• SMILES: c1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cccc2c1B4n1c3ccc4ccccc4c3c3c4ccccc4cc-2c31
• InChI: InChI=1S/C48H25BN2/c1-3-13-29-26(10-1)22-23-39-42(29)44-30-14-4-2-11-27(30)24-36-35-19-9-21-40-46(35)49(51(39)47(36)44)37-25-28-12-7-17-33-31-15-5-6-16-32(31)34-18-8-20-38-43(34)45(41(28)33)48(37)50(38)40/h1-25H
• InChIKey: DUQJRYAOVQHACU-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.55
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

The IUPAC name of 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene (CID 177113103) is 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene.

What is the SMILES notation for 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

The canonical SMILES for 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene is c1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cccc2c1B4n1c3ccc4ccccc4c3c3c4ccccc4cc-2c31.

What is the InChIKey of 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

The InChIKey is DUQJRYAOVQHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25BN2/c1-3-13-29-26(10-1)22-23-39-42(29)44-30-14-4-2-11-27(30)24-36-35-19-9-21-40-46(35)49(51(39)47(36)44)37-25-28-12-7-17-33-31-15-5-6-16-32(31)34-18-8-20-38-43(34)45(41(28)33)48(37)50(38)40/h1-25H.

What are the key properties of 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene has a molecular weight of 640.55 g/mol, XLogP of 10.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene is sourced from PubChem (CID 177113103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).