11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene

C63H70BN3O — CID 163767286

About 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene

11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene (PubChem CID 163767286) has the molecular formula C63H70BN3O and a molecular weight of 896.08 g/mol. Its IUPAC name is 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene.

Molecular Properties

• Compound Name: 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene
• PubChem CID: 163767286
• Molecular Formula: C63H70BN3O
• Molecular Weight: 896.08 g/mol
• Exact Mass: 895.56
• IUPAC Name: 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene
• SMILES: CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C56CC7CC(CC(C7)C5)C6)cc(c32)N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C63H70BN3O/c1-59(2,3)42-15-13-41(14-16-42)58-65-51-34-53-50(33-56(51)68-58)64-49-30-45(62(10,11)12)21-26-52(49)66(47-22-17-43(18-23-47)60(4,5)6)54-31-46(63-35-38-27-39(36-63)29-40(28-38)37-63)32-55(57(54)64)67(53)48-24-19-44(20-25-48)61(7,8)9/h13-26,30-34,38-40H,27-29,35-37H2,1-12H3
• InChIKey: KQCFKAKEBSITFT-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.08
LogP ≤ 5	15.24
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-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene?

The IUPAC name of 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene (CID 163767286) is 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene.

What is the SMILES notation for 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene?

The canonical SMILES for 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene is CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C56CC7CC(CC(C7)C5)C6)cc(c32)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene?

The InChIKey is KQCFKAKEBSITFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70BN3O/c1-59(2,3)42-15-13-41(14-16-42)58-65-51-34-53-50(33-56(51)68-58)64-49-30-45(62(10,11)12)21-26-52(49)66(47-22-17-43(18-23-47)60(4,5)6)54-31-46(63-35-38-27-39(36-63)29-40(28-38)37-63)32-55(57(54)64)67(53)48-24-19-44(20-25-48)61(7,8)9/h13-26,30-34,38-40H,27-29,35-37H2,1-12H3.

What are the key properties of 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene?

11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene has a molecular weight of 896.08 g/mol, XLogP of 15.24, 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-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-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),18,22-decaene is sourced from PubChem (CID 163767286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).