6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene

C62H63BN2 — CID 174094107

About 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene

6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene (PubChem CID 174094107) has the molecular formula C62H63BN2 and a molecular weight of 847.01 g/mol. Its IUPAC name is 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene.

Molecular Properties

• Compound Name: 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
• PubChem CID: 174094107
• Molecular Formula: C62H63BN2
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.51
• IUPAC Name: 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccccc1c1c3c4c(cc21)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B4c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12
• InChI: InChI=1S/C62H63BN2/c1-58(2,3)34-20-23-40-42(26-34)39-18-16-17-19-41(39)53-45(40)33-52-54-57(53)65-51-25-22-36(60(7,8)9)28-44(51)47-30-38(62(13,14)15)32-49(56(47)65)63(54)48-31-37(61(10,11)12)29-46-43-27-35(59(4,5)6)21-24-50(43)64(52)55(46)48/h16-33H,1-15H3
• InChIKey: INAHLNCUQZFITN-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene?

The IUPAC name of 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene (CID 174094107) is 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene.

What is the SMILES notation for 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene?

The canonical SMILES for 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene is CC(C)(C)c1ccc2c(c1)c1ccccc1c1c3c4c(cc21)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B4c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12.

What is the InChIKey of 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene?

The InChIKey is INAHLNCUQZFITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63BN2/c1-58(2,3)34-20-23-40-42(26-34)39-18-16-17-19-41(39)53-45(40)33-52-54-57(53)65-51-25-22-36(60(7,8)9)28-44(51)47-30-38(62(13,14)15)32-49(56(47)65)63(54)48-31-37(61(10,11)12)29-46-43-27-35(59(4,5)6)21-24-50(43)64(52)55(46)48/h16-33H,1-15H3.

What are the key properties of 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene?

6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene has a molecular weight of 847.01 g/mol, XLogP of 14.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene is sourced from PubChem (CID 174094107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).