6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene

C66H70BN3 — CID 171599908

About 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene

6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene (PubChem CID 171599908) has the molecular formula C66H70BN3 and a molecular weight of 916.12 g/mol. Its IUPAC name is 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene.

Molecular Properties

• Compound Name: 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene
• PubChem CID: 171599908
• Molecular Formula: C66H70BN3
• Molecular Weight: 916.12 g/mol
• Exact Mass: 915.57
• IUPAC Name: 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c(c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n2c31
• InChI: InChI=1S/C66H70BN3/c1-61(2,3)35-19-22-50-41(25-35)44-28-38(64(10,11)12)31-47-55-53(68(50)57(44)47)34-54-56-60(55)70-52-24-21-37(63(7,8)9)27-43(52)46-30-40(66(16,17)18)33-49(59(46)70)67(56)48-32-39(65(13,14)15)29-45-42-26-36(62(4,5)6)20-23-51(42)69(54)58(45)48/h19-34H,1-18H3
• InChIKey: QEQBIVUYSMYABP-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.12
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene?

The IUPAC name of 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene (CID 171599908) is 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene.

What is the SMILES notation for 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene?

The canonical SMILES for 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c(c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n2c31.

What is the InChIKey of 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene?

The InChIKey is QEQBIVUYSMYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70BN3/c1-61(2,3)35-19-22-50-41(25-35)44-28-38(64(10,11)12)31-47-55-53(68(50)57(44)47)34-54-56-60(55)70-52-24-21-37(63(7,8)9)27-43(52)46-30-40(66(16,17)18)33-49(59(46)70)67(56)48-32-39(65(13,14)15)29-45-42-26-36(62(4,5)6)20-23-51(42)69(54)58(45)48/h19-34H,1-18H3.

What are the key properties of 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene?

6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene has a molecular weight of 916.12 g/mol, XLogP of 15.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene is sourced from PubChem (CID 171599908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).