24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene

C54H32B2N4O2 — CID 156680741

About 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene

24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene (PubChem CID 156680741) has the molecular formula C54H32B2N4O2 and a molecular weight of 790.50 g/mol. Its IUPAC name is 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene.

Molecular Properties

• Compound Name: 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
• PubChem CID: 156680741
• Molecular Formula: C54H32B2N4O2
• Molecular Weight: 790.50 g/mol
• Exact Mass: 790.27
• IUPAC Name: 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
• SMILES: c1ccc(N2c3cc4c(cc3B3Oc5ccccc5-n5c6ccccc6c6ccc2c3c65)B2Oc3ccccc3-n3c5ccccc5c5ccc(c2c53)N4c2ccccc2)cc1
• InChI: InChI=1S/C54H32B2N4O2/c1-3-15-33(16-4-1)57-45-29-27-37-35-19-7-9-21-41(35)59-43-23-11-13-25-49(43)61-55(51(45)53(37)59)39-31-40-48(32-47(39)57)58(34-17-5-2-6-18-34)46-30-28-38-36-20-8-10-22-42(36)60-44-24-12-14-26-50(44)62-56(40)52(46)54(38)60/h1-32H
• InChIKey: JAGRPCLWCPZCMA-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.50
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

The IUPAC name of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene (CID 156680741) is 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene.

What is the SMILES notation for 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

The canonical SMILES for 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene is c1ccc(N2c3cc4c(cc3B3Oc5ccccc5-n5c6ccccc6c6ccc2c3c65)B2Oc3ccccc3-n3c5ccccc5c5ccc(c2c53)N4c2ccccc2)cc1.

What is the InChIKey of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

The InChIKey is JAGRPCLWCPZCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2N4O2/c1-3-15-33(16-4-1)57-45-29-27-37-35-19-7-9-21-41(35)59-43-23-11-13-25-49(43)61-55(51(45)53(37)59)39-31-40-48(32-47(39)57)58(34-17-5-2-6-18-34)46-30-28-38-36-20-8-10-22-42(36)60-44-24-12-14-26-50(44)62-56(40)52(46)54(38)60/h1-32H.

What are the key properties of 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene?

24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene has a molecular weight of 790.50 g/mol, XLogP of 10.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene is sourced from PubChem (CID 156680741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).