15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C79H91BN2 — CID 167394040

About 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167394040) has the molecular formula C79H91BN2 and a molecular weight of 1079.42 g/mol. Its IUPAC name is 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167394040
• Molecular Formula: C79H91BN2
• Molecular Weight: 1079.42 g/mol
• Exact Mass: 1078.73
• IUPAC Name: 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)C)ccc3N3c4cc(C(C)(C)c5ccccc5)ccc4B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C(C)(C)C)cc3c54)C(C)(C)CCC6(C)C)c2)cc1
• InChI: InChI=1S/C79H91BN2/c1-72(2,3)53-30-28-50(29-31-53)51-24-23-25-52(42-51)59-43-55(73(4,5)6)33-37-66(59)82-67-44-56(79(18,19)54-26-21-20-22-27-54)32-36-64(67)80-65-48-62-63(78(16,17)41-40-77(62,14)15)49-68(65)81(69-45-57(74(7,8)9)46-70(82)71(69)80)58-34-35-60-61(47-58)76(12,13)39-38-75(60,10)11/h20-37,42-49H,38-41H2,1-19H3
• InChIKey: OKELSCFLFFTAII-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.42
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167394040) is 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)C)ccc3N3c4cc(C(C)(C)c5ccccc5)ccc4B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C(C)(C)C)cc3c54)C(C)(C)CCC6(C)C)c2)cc1.

What is the InChIKey of 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is OKELSCFLFFTAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H91BN2/c1-72(2,3)53-30-28-50(29-31-53)51-24-23-25-52(42-51)59-43-55(73(4,5)6)33-37-66(59)82-67-44-56(79(18,19)54-26-21-20-22-27-54)32-36-64(67)80-65-48-62-63(78(16,17)41-40-77(62,14)15)49-68(65)81(69-45-57(74(7,8)9)46-70(82)71(69)80)58-34-35-60-61(47-58)76(12,13)39-38-75(60,10)11/h20-37,42-49H,38-41H2,1-19H3.

What are the key properties of 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 1079.42 g/mol, XLogP of 20.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167394040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).