6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C65H67BN2O — CID 174133638

About 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 174133638) has the molecular formula C65H67BN2O and a molecular weight of 903.08 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 174133638
• Molecular Formula: C65H67BN2O
• Molecular Weight: 903.08 g/mol
• Exact Mass: 902.53
• IUPAC Name: 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: COc1c(-c2ccccc2)cc2c3c1-c1cc(C45CC6CC(CC(C6)C4)C5)cc4c5cc(C67CC8CC(CC(C8)C6)C7)ccc5n(c14)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C65H67BN2O/c1-62(2,3)43-13-15-54-48(23-43)51-25-45(63(4,5)6)28-53-60(51)67(54)56-29-47(42-11-9-8-10-12-42)61(69-7)57-52-27-46(65-33-39-20-40(34-65)22-41(21-39)35-65)26-50-49-24-44(14-16-55(49)68(59(50)52)66(53)58(56)57)64-30-36-17-37(31-64)19-38(18-36)32-64/h8-16,23-29,36-41H,17-22,30-35H2,1-7H3
• InChIKey: MBUKLPANUMTUQK-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.08
LogP ≤ 5	15.05
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)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 174133638) is 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is COc1c(-c2ccccc2)cc2c3c1-c1cc(C45CC6CC(CC(C6)C4)C5)cc4c5cc(C67CC8CC(CC(C8)C6)C7)ccc5n(c14)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is MBUKLPANUMTUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67BN2O/c1-62(2,3)43-13-15-54-48(23-43)51-25-45(63(4,5)6)28-53-60(51)67(54)56-29-47(42-11-9-8-10-12-42)61(69-7)57-52-27-46(65-33-39-20-40(34-65)22-41(21-39)35-65)26-50-49-24-44(14-16-55(49)68(59(50)52)66(53)58(56)57)64-30-36-17-37(31-64)19-38(18-36)32-64/h8-16,23-29,36-41H,17-22,30-35H2,1-7H3.

What are the key properties of 6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 903.08 g/mol, XLogP of 15.05, 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)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 174133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).