11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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

C69H75BN4 — CID 163795547

About 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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-phenyl-8,14,18,20-tetraza-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 163795547) has the molecular formula C69H75BN4 and a molecular weight of 971.20 g/mol. Its IUPAC name is 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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-phenyl-8,14,18,20-tetraza-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: 163795547
• Molecular Formula: C69H75BN4
• Molecular Weight: 971.20 g/mol
• Exact Mass: 970.61
• IUPAC Name: 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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(cc3n2-c2ccccc2)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/C69H75BN4/c1-65(2,3)47-20-18-46(19-21-47)64-71-57-39-59-56(38-60(57)74(64)52-16-14-13-15-17-52)70-55-35-50(68(10,11)12)26-31-58(55)72(53-27-22-48(23-28-53)66(4,5)6)61-36-51(69-40-43-32-44(41-69)34-45(33-43)42-69)37-62(63(61)70)73(59)54-29-24-49(25-30-54)67(7,8)9/h13-31,35-39,43-45H,32-34,40-42H2,1-12H3
• InChIKey: YLKBZMGEGJYULV-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	16.43
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-phenyl-8,14,18,20-tetraza-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-phenyl-8,14,18,20-tetraza-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 163795547) is 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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-phenyl-8,14,18,20-tetraza-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-phenyl-8,14,18,20-tetraza-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(cc3n2-c2ccccc2)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-phenyl-8,14,18,20-tetraza-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 YLKBZMGEGJYULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H75BN4/c1-65(2,3)47-20-18-46(19-21-47)64-71-57-39-59-56(38-60(57)74(64)52-16-14-13-15-17-52)70-55-35-50(68(10,11)12)26-31-58(55)72(53-27-22-48(23-28-53)66(4,5)6)61-36-51(69-40-43-32-44(41-69)34-45(33-43)42-69)37-62(63(61)70)73(59)54-29-24-49(25-30-54)67(7,8)9/h13-31,35-39,43-45H,32-34,40-42H2,1-12H3.

What are the key properties of 11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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-phenyl-8,14,18,20-tetraza-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 971.20 g/mol, XLogP of 16.43, 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-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-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 163795547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).