11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene

C66H69B2N3 — CID 164666095

About 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene

11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene (PubChem CID 164666095) has the molecular formula C66H69B2N3 and a molecular weight of 925.92 g/mol. Its IUPAC name is 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene.

Molecular Properties

• Compound Name: 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene
• PubChem CID: 164666095
• Molecular Formula: C66H69B2N3
• Molecular Weight: 925.92 g/mol
• Exact Mass: 925.57
• IUPAC Name: 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c4c5c1B3c1cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c13)B4c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C66H69B2N3/c1-61(2,3)34-19-21-50-40(23-34)42-25-36(63(7,8)9)29-46-56(42)69(50)52-33-53-55-60-54(52)67(46)48-31-38(65(13,14)15)27-44-45-28-39(66(16,17)18)32-49(59(45)71(60)58(44)48)68(55)47-30-37(64(10,11)12)26-43-41-24-35(62(4,5)6)20-22-51(41)70(53)57(43)47/h19-33H,1-18H3
• InChIKey: TVCKNFHITFGEBI-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.92
LogP ≤ 5	13.05
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 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene?

The IUPAC name of 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene (CID 164666095) is 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene.

What is the SMILES notation for 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene?

The canonical SMILES for 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c4c5c1B3c1cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c13)B4c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene?

The InChIKey is TVCKNFHITFGEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69B2N3/c1-61(2,3)34-19-21-50-40(23-34)42-25-36(63(7,8)9)29-46-56(42)69(50)52-33-53-55-60-54(52)67(46)48-31-38(65(13,14)15)27-44-45-28-39(66(16,17)18)32-49(59(45)71(60)58(44)48)68(55)47-30-37(64(10,11)12)26-43-41-24-35(62(4,5)6)20-22-51(41)70(53)57(43)47/h19-33H,1-18H3.

What are the key properties of 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene?

11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene has a molecular weight of 925.92 g/mol, XLogP of 13.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,16,22,30,36,41-hexatert-butyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene is sourced from PubChem (CID 164666095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).