23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

C54H32B2N4 — CID 157259046

About 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (PubChem CID 157259046) has the molecular formula C54H32B2N4 and a molecular weight of 758.50 g/mol. Its IUPAC name is 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

Molecular Properties

• Compound Name: 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
• PubChem CID: 157259046
• Molecular Formula: C54H32B2N4
• Molecular Weight: 758.50 g/mol
• Exact Mass: 758.28
• IUPAC Name: 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5ccccc5-n5c6ccccc6c6ccc2c3c65)B2c3ccccc3-n3c5ccccc5c5ccc(c2c53)N4c2ccccc2)cc1
• InChI: InChI=1S/C54H32B2N4/c1-3-15-33(16-4-1)57-47-29-27-37-35-19-7-11-23-43(35)59-45-25-13-9-21-39(45)55(51(47)53(37)59)41-31-42-50(32-49(41)57)58(34-17-5-2-6-18-34)48-30-28-38-36-20-8-12-24-44(36)60-46-26-14-10-22-40(46)56(42)52(48)54(38)60/h1-32H
• InChIKey: WODCYSXPFUYVPD-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.50
LogP ≤ 5	9.11
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 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The IUPAC name of 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (CID 157259046) is 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

What is the SMILES notation for 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The canonical SMILES for 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is c1ccc(N2c3cc4c(cc3B3c5ccccc5-n5c6ccccc6c6ccc2c3c65)B2c3ccccc3-n3c5ccccc5c5ccc(c2c53)N4c2ccccc2)cc1.

What is the InChIKey of 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The InChIKey is WODCYSXPFUYVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2N4/c1-3-15-33(16-4-1)57-47-29-27-37-35-19-7-11-23-43(35)59-45-25-13-9-21-39(45)55(51(47)53(37)59)41-31-42-50(32-49(41)57)58(34-17-5-2-6-18-34)48-30-28-38-36-20-8-12-24-44(36)60-46-26-14-10-22-40(46)56(42)52(48)54(38)60/h1-32H.

What are the key properties of 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene has a molecular weight of 758.50 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is sourced from PubChem (CID 157259046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).