11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene

C62H63B3N2 — CID 171608820

About 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene

11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene (PubChem CID 171608820) has the molecular formula C62H63B3N2 and a molecular weight of 868.64 g/mol. Its IUPAC name is 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene.

Molecular Properties

• Compound Name: 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene
• PubChem CID: 171608820
• Molecular Formula: C62H63B3N2
• Molecular Weight: 868.64 g/mol
• Exact Mass: 868.53
• IUPAC Name: 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(ccc4c3B2c2cccc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C62H63B3N2/c1-58(2,3)34-20-24-49-39(27-34)41-29-37(61(10,11)12)32-47-56(41)66(49)51-18-16-17-44-53(51)64(47)45-23-26-52-55-54(45)63(44)43-22-19-36(60(7,8)9)31-46(43)65(55)48-33-38(62(13,14)15)30-42-40-28-35(59(4,5)6)21-25-50(40)67(52)57(42)48/h16-33H,1-15H3
• InChIKey: XISPJMZJHDMKAG-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.64
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene?

The IUPAC name of 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene (CID 171608820) is 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene.

What is the SMILES notation for 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene?

The canonical SMILES for 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene is CC(C)(C)c1ccc2c(c1)B1c3c(ccc4c3B2c2cccc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene?

The InChIKey is XISPJMZJHDMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63B3N2/c1-58(2,3)34-20-24-49-39(27-34)41-29-37(61(10,11)12)32-47-56(41)66(49)51-18-16-17-44-53(51)64(47)45-23-26-52-55-54(45)63(44)43-22-19-36(60(7,8)9)31-46(43)65(55)48-33-38(62(13,14)15)30-42-40-28-35(59(4,5)6)21-25-50(40)67(52)57(42)48/h16-33H,1-15H3.

What are the key properties of 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene?

11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene has a molecular weight of 868.64 g/mol, XLogP of 9.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene is sourced from PubChem (CID 171608820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).