15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C75H93BN2O — CID 167373508

About 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167373508) has the molecular formula C75H93BN2O and a molecular weight of 1049.39 g/mol. Its IUPAC name is 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167373508
• Molecular Formula: C75H93BN2O
• Molecular Weight: 1049.39 g/mol
• Exact Mass: 1048.74
• IUPAC Name: 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(C68CC9CC(CC(C9)C6)C8)cc1c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C75H93BN2O/c1-43-28-51-55(72(12,13)25-22-68(51,4)5)37-59(43)78-60-38-56-54(71(10,11)24-26-73(56,14)15)36-58(60)76-64-61(32-47(33-62(64)78)75-40-44-29-45(41-75)31-46(30-44)42-75)77(48-18-19-50-52(34-48)69(6,7)21-20-67(50,2)3)65-49-35-53-57(39-63(49)79-66(65)76)74(16,17)27-23-70(53,8)9/h18-19,28,32-39,44-46H,20-27,29-31,40-42H2,1-17H3
• InChIKey: GGGZQRAOTIIXHP-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.39
LogP ≤ 5	18.69
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 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167373508) is 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(C68CC9CC(CC(C9)C6)C8)cc1c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is GGGZQRAOTIIXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H93BN2O/c1-43-28-51-55(72(12,13)25-22-68(51,4)5)37-59(43)78-60-38-56-54(71(10,11)24-26-73(56,14)15)36-58(60)76-64-61(32-47(33-62(64)78)75-40-44-29-45(41-75)31-46(30-44)42-75)77(48-18-19-50-52(34-48)69(6,7)21-20-67(50,2)3)65-49-35-53-57(39-63(49)79-66(65)76)74(16,17)27-23-70(53,8)9/h18-19,28,32-39,44-46H,20-27,29-31,40-42H2,1-17H3.

What are the key properties of 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 1049.39 g/mol, XLogP of 18.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).