6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene

C79H71BN2S — CID 174131142

About 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene (PubChem CID 174131142) has the molecular formula C79H71BN2S and a molecular weight of 1091.33 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene
• PubChem CID: 174131142
• Molecular Formula: C79H71BN2S
• Molecular Weight: 1091.33 g/mol
• Exact Mass: 1090.54
• IUPAC Name: 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(c5-c5cc(C67CC8CC(CC(C8)C6)C7)cc6c7cc(C89CC%10CC(CC(C%10)C8)C9)ccc7n3c56)C(C)(C)c3ccccc3-2)sc2cc3ccccc3cc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C79H71BN2S/c1-76(2,3)53-19-21-66(57(31-53)50-13-7-6-8-14-50)81-68-35-60-59-29-51-15-9-10-16-52(51)30-70(59)83-71(60)37-65(68)80-74-69(81)36-61-56-17-11-12-18-64(56)77(4,5)73(61)72(74)63-34-55(79-41-47-26-48(42-79)28-49(27-47)43-79)33-62-58-32-54(20-22-67(58)82(80)75(62)63)78-38-44-23-45(39-78)25-46(24-44)40-78/h6-22,29-37,44-49H,23-28,38-43H2,1-5H3
• InChIKey: DBLOZFMQNOYXJW-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.33
LogP ≤ 5	19.94
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 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene?

The IUPAC name of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene (CID 174131142) is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(c5-c5cc(C67CC8CC(CC(C8)C6)C7)cc6c7cc(C89CC%10CC(CC(C%10)C8)C9)ccc7n3c56)C(C)(C)c3ccccc3-2)sc2cc3ccccc3cc24)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene?

The InChIKey is DBLOZFMQNOYXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H71BN2S/c1-76(2,3)53-19-21-66(57(31-53)50-13-7-6-8-14-50)81-68-35-60-59-29-51-15-9-10-16-52(51)30-70(59)83-71(60)37-65(68)80-74-69(81)36-61-56-17-11-12-18-64(56)77(4,5)73(61)72(74)63-34-55(79-41-47-26-48(42-79)28-49(27-47)43-79)33-62-58-32-54(20-22-67(58)82(80)75(62)63)78-38-44-23-45(39-78)25-46(24-44)40-78/h6-22,29-37,44-49H,23-28,38-43H2,1-5H3.

What are the key properties of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene?

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene has a molecular weight of 1091.33 g/mol, XLogP of 19.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene is sourced from PubChem (CID 174131142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).