9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene

C66H40B2N4 — CID 167378373

About 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene

9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene (PubChem CID 167378373) has the molecular formula C66H40B2N4 and a molecular weight of 910.70 g/mol. Its IUPAC name is 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene.

Molecular Properties

• Compound Name: 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene
• PubChem CID: 167378373
• Molecular Formula: C66H40B2N4
• Molecular Weight: 910.70 g/mol
• Exact Mass: 910.34
• IUPAC Name: 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene
• SMILES: c1ccc(-c2ccc3c(c2)c2ccc4c5c2n3-c2cc3c(cc2B5c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4ccc5c6cc(-c7ccccc7)ccc6n-3c5c42)cc1
• InChI: InChI=1S/C66H40B2N4/c1-5-17-41(18-6-1)43-29-33-55-49(37-43)47-31-35-59-63-65(47)71(55)61-40-62-54(39-53(61)67(63)51-25-13-15-27-57(51)69(59)45-21-9-3-10-22-45)68-52-26-14-16-28-58(52)70(46-23-11-4-12-24-46)60-36-32-48-50-38-44(42-19-7-2-8-20-42)30-34-56(50)72(62)66(48)64(60)68/h1-40H
• InChIKey: JQGXWUKATPYCCI-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.70
LogP ≤ 5	12.44
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 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene?

The IUPAC name of 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene (CID 167378373) is 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene.

What is the SMILES notation for 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene?

The canonical SMILES for 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene is c1ccc(-c2ccc3c(c2)c2ccc4c5c2n3-c2cc3c(cc2B5c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4ccc5c6cc(-c7ccccc7)ccc6n-3c5c42)cc1.

What is the InChIKey of 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene?

The InChIKey is JQGXWUKATPYCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40B2N4/c1-5-17-41(18-6-1)43-29-33-55-49(37-43)47-31-35-59-63-65(47)71(55)61-40-62-54(39-53(61)67(63)51-25-13-15-27-57(51)69(59)45-21-9-3-10-22-45)68-52-26-14-16-28-58(52)70(46-23-11-4-12-24-46)60-36-32-48-50-38-44(42-19-7-2-8-20-42)30-34-56(50)72(62)66(48)64(60)68/h1-40H.

What are the key properties of 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene?

9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene has a molecular weight of 910.70 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene is sourced from PubChem (CID 167378373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).