27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene

C48H37BN2 — CID 176826191

About 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene

27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene (PubChem CID 176826191) has the molecular formula C48H37BN2 and a molecular weight of 652.65 g/mol. Its IUPAC name is 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene.

Molecular Properties

• Compound Name: 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
• PubChem CID: 176826191
• Molecular Formula: C48H37BN2
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.30
• IUPAC Name: 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4
• InChI: InChI=1S/C48H37BN2/c1-47(2,3)27-20-21-37-33(23-27)34-24-28(48(4,5)6)25-36-45(34)50(37)39-18-11-19-40-44(39)49(36)35-22-26-12-9-15-31-29-13-7-8-14-30(29)32-16-10-17-38-42(32)43(41(26)31)46(35)51(38)40/h7-25H,1-6H3
• InChIKey: GIYJACZPLVZORS-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	10.42
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 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

The IUPAC name of 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene (CID 176826191) is 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene.

What is the SMILES notation for 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

The canonical SMILES for 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4.

What is the InChIKey of 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

The InChIKey is GIYJACZPLVZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37BN2/c1-47(2,3)27-20-21-37-33(23-27)34-24-28(48(4,5)6)25-36-45(34)50(37)39-18-11-19-40-44(39)49(36)35-22-26-12-9-15-31-29-13-7-8-14-30(29)32-16-10-17-38-42(32)43(41(26)31)46(35)51(38)40/h7-25H,1-6H3.

What are the key properties of 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene has a molecular weight of 652.65 g/mol, XLogP of 10.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene is sourced from PubChem (CID 176826191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).