11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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

C77H90BN3O — CID 163658237

About 11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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 163658237) has the molecular formula C77H90BN3O and a molecular weight of 1084.40 g/mol. Its IUPAC name is 11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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: 163658237
• Molecular Formula: C77H90BN3O
• Molecular Weight: 1084.40 g/mol
• Exact Mass: 1083.72
• IUPAC Name: 11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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(-c2ccc(-c3nc4cc5c(cc4o3)B3c4cc(C(C)(C)C)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C67CC8CC(CC(C8)C6)C7)cc(c43)N5c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1
• InChI: InChI=1S/C77H90BN3O/c1-71(2,3)52-25-23-50(24-26-52)49-19-21-51(22-20-49)70-79-63-42-65-62(41-68(63)82-70)78-61-38-53(72(4,5)6)27-28-64(61)80(59-34-54(73(7,8)9)32-55(35-59)74(10,11)12)66-39-58(77-43-46-29-47(44-77)31-48(30-46)45-77)40-67(69(66)78)81(65)60-36-56(75(13,14)15)33-57(37-60)76(16,17)18/h19-28,32-42,46-48H,29-31,43-45H2,1-18H3
• InChIKey: VINMKGMQIFHKCX-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.40
LogP ≤ 5	19.50
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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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 163658237) is 11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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(-c2ccc(-c3nc4cc5c(cc4o3)B3c4cc(C(C)(C)C)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C67CC8CC(CC(C8)C6)C7)cc(c43)N5c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1.

What is the InChIKey of 11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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 VINMKGMQIFHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H90BN3O/c1-71(2,3)52-25-23-50(24-26-52)49-19-21-51(22-20-49)70-79-63-42-65-62(41-68(63)82-70)78-61-38-53(72(4,5)6)27-28-64(61)80(59-34-54(73(7,8)9)32-55(35-59)74(10,11)12)66-39-58(77-43-46-29-47(44-77)31-48(30-46)45-77)40-67(69(66)78)81(65)60-36-56(75(13,14)15)33-57(37-60)76(16,17)18/h19-28,32-42,46-48H,29-31,43-45H2,1-18H3.

What are the key properties of 11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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 1084.40 g/mol, XLogP of 19.50, 5 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-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-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 163658237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).