11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

C58H55B2N3 — CID 176851519

About 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (PubChem CID 176851519) has the molecular formula C58H55B2N3 and a molecular weight of 815.72 g/mol. Its IUPAC name is 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

Molecular Properties

• Compound Name: 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• PubChem CID: 176851519
• Molecular Formula: C58H55B2N3
• Molecular Weight: 815.72 g/mol
• Exact Mass: 815.46
• IUPAC Name: 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cccc3c1N2c1cccc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C58H55B2N3/c1-55(2,3)32-22-24-44-36(26-32)38-28-34(57(7,8)9)30-42-52(38)61(44)46-18-14-20-48-50(46)59(42)40-16-13-17-41-54(40)63(48)49-21-15-19-47-51(49)60(41)43-31-35(58(10,11)12)29-39-37-27-33(56(4,5)6)23-25-45(37)62(47)53(39)43/h13-31H,1-12H3
• InChIKey: KNKJMUPOJRFVLZ-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.72
LogP ≤ 5	10.83
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 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The IUPAC name of 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (CID 176851519) is 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

What is the SMILES notation for 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The canonical SMILES for 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cccc3c1N2c1cccc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The InChIKey is KNKJMUPOJRFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55B2N3/c1-55(2,3)32-22-24-44-36(26-32)38-28-34(57(7,8)9)30-42-52(38)61(44)46-18-14-20-48-50(46)59(42)40-16-13-17-41-54(40)63(48)49-21-15-19-47-51(49)60(41)43-31-35(58(10,11)12)29-39-37-27-33(56(4,5)6)23-25-45(37)62(47)53(39)43/h13-31H,1-12H3.

What are the key properties of 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene has a molecular weight of 815.72 g/mol, XLogP of 10.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is sourced from PubChem (CID 176851519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).