6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene

C76H65BN2O2 — CID 174131059

About 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene (PubChem CID 174131059) has the molecular formula C76H65BN2O2 and a molecular weight of 1049.18 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene
• PubChem CID: 174131059
• Molecular Formula: C76H65BN2O2
• Molecular Weight: 1049.18 g/mol
• Exact Mass: 1048.51
• IUPAC Name: 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4oc5cc6ccccc6cc5c4cc3B3c4c(cc5c(oc6ccccc65)c42)-c2cc(C45CC6CC(CC(C6)C4)C5)cc4c5cc(C67CC8CC(CC(C8)C6)C7)ccc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C76H65BN2O2/c1-74(2,3)51-17-19-64(55(29-51)48-11-5-4-6-12-48)78-66-35-69-58(57-27-49-13-7-8-14-50(49)28-68(57)80-69)34-63(66)77-70-59(33-62-54-15-9-10-16-67(54)81-73(62)72(70)78)61-32-53(76-39-45-24-46(40-76)26-47(25-45)41-76)31-60-56-30-52(18-20-65(56)79(77)71(60)61)75-36-42-21-43(37-75)23-44(22-42)38-75/h4-20,27-35,42-47H,21-26,36-41H2,1-3H3
• InChIKey: MENYJQMCRLKRPE-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.18
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene?

The IUPAC name of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene (CID 174131059) is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene is CC(C)(C)c1ccc(N2c3cc4oc5cc6ccccc6cc5c4cc3B3c4c(cc5c(oc6ccccc65)c42)-c2cc(C45CC6CC(CC(C6)C4)C5)cc4c5cc(C67CC8CC(CC(C8)C6)C7)ccc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene?

The InChIKey is MENYJQMCRLKRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H65BN2O2/c1-74(2,3)51-17-19-64(55(29-51)48-11-5-4-6-12-48)78-66-35-69-58(57-27-49-13-7-8-14-50(49)28-68(57)80-69)34-63(66)77-70-59(33-62-54-15-9-10-16-67(54)81-73(62)72(70)78)61-32-53(76-39-45-24-46(40-76)26-47(25-45)41-76)31-60-56-30-52(18-20-65(56)79(77)71(60)61)75-36-42-21-43(37-75)23-44(22-42)38-75/h4-20,27-35,42-47H,21-26,36-41H2,1-3H3.

What are the key properties of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene?

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene has a molecular weight of 1049.18 g/mol, XLogP of 19.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene is sourced from PubChem (CID 174131059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).