11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene

C67H78BN3O — CID 163902370

About 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene

11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene (PubChem CID 163902370) has the molecular formula C67H78BN3O and a molecular weight of 952.19 g/mol. Its IUPAC name is 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene.

Molecular Properties

• Compound Name: 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene
• PubChem CID: 163902370
• Molecular Formula: C67H78BN3O
• Molecular Weight: 952.19 g/mol
• Exact Mass: 951.62
• IUPAC Name: 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene
• SMILES: CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C35CC6CC(CC(C6)C3)C5)cc3c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C67H78BN3O/c1-62(2,3)44-18-16-43(17-19-44)61-69-54-35-53-56(36-59(54)72-61)71(51-30-47(65(10,11)12)29-48(31-51)66(13,14)15)58-34-49(67-37-40-26-41(38-67)28-42(27-40)39-67)33-57-60(58)68(53)52-32-46(64(7,8)9)22-25-55(52)70(57)50-23-20-45(21-24-50)63(4,5)6/h16-25,29-36,40-42H,26-28,37-39H2,1-15H3
• InChIKey: OFENWUAEBXGMMI-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.19
LogP ≤ 5	16.53
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 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

The IUPAC name of 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene (CID 163902370) is 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene.

What is the SMILES notation for 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

The canonical SMILES for 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene is CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C35CC6CC(CC(C6)C3)C5)cc3c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

The InChIKey is OFENWUAEBXGMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H78BN3O/c1-62(2,3)44-18-16-43(17-19-44)61-69-54-35-53-56(36-59(54)72-61)71(51-30-47(65(10,11)12)29-48(31-51)66(13,14)15)58-34-49(67-37-40-26-41(38-67)28-42(27-40)39-67)33-57-60(58)68(53)52-32-46(64(7,8)9)22-25-55(52)70(57)50-23-20-45(21-24-50)63(4,5)6/h16-25,29-36,40-42H,26-28,37-39H2,1-15H3.

What are the key properties of 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene has a molecular weight of 952.19 g/mol, XLogP of 16.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene is sourced from PubChem (CID 163902370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).