26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene

C52H47BN2 — CID 176826084

About 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene

26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene (PubChem CID 176826084) has the molecular formula C52H47BN2 and a molecular weight of 710.77 g/mol. Its IUPAC name is 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene.

Molecular Properties

• Compound Name: 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene
• PubChem CID: 176826084
• Molecular Formula: C52H47BN2
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.38
• IUPAC Name: 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1ccc3c(c1N2)-c1ccccc1-c1cccc2cccc-3c12
• InChI: InChI=1S/C52H47BN2/c1-50(2,3)30-20-23-43-38(24-30)39-25-31(51(4,5)6)26-41-49(39)55(43)44-28-32(52(7,8)9)27-42-47(44)53(41)40-22-21-37-36-19-13-15-29-14-12-18-34(45(29)36)33-16-10-11-17-35(33)46(37)48(40)54-42/h10-28,54H,1-9H3
• InChIKey: RQZCHBOJHCNHBJ-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 16.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	1
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 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene?

The IUPAC name of 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene (CID 176826084) is 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene.

What is the SMILES notation for 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene?

The canonical SMILES for 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene is CC(C)(C)c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1ccc3c(c1N2)-c1ccccc1-c1cccc2cccc-3c12.

What is the InChIKey of 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene?

The InChIKey is RQZCHBOJHCNHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47BN2/c1-50(2,3)30-20-23-43-38(24-30)39-25-31(51(4,5)6)26-41-49(39)55(43)44-28-32(52(7,8)9)27-42-47(44)53(41)40-22-21-37-36-19-13-15-29-14-12-18-34(45(29)36)33-16-10-11-17-35(33)46(37)48(40)54-42/h10-28,54H,1-9H3.

What are the key properties of 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene?

26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene has a molecular weight of 710.77 g/mol, XLogP of 12.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene is sourced from PubChem (CID 176826084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).