15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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

C80H85BN2 — CID 167391137

About 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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 167391137) has the molecular formula C80H85BN2 and a molecular weight of 1085.39 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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: 167391137
• Molecular Formula: C80H85BN2
• Molecular Weight: 1085.39 g/mol
• Exact Mass: 1084.68
• IUPAC Name: 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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)c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1ccccc1-c1ccccc1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C80H85BN2/c1-74(2,3)57-47-71-73-72(48-57)83(68-39-35-55(79(12,13)53-29-21-17-22-30-53)45-61(68)60-34-26-25-33-59(60)52-27-19-16-20-28-52)69-40-36-56(80(14,15)54-31-23-18-24-32-54)46-66(69)81(73)67-50-64-65(78(10,11)44-43-77(64,8)9)51-70(67)82(71)58-37-38-62-63(49-58)76(6,7)42-41-75(62,4)5/h16-40,45-51H,41-44H2,1-15H3
• InChIKey: WAUHSXKZZXSHEM-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.39
LogP ≤ 5	19.75
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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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 167391137) is 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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)c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1ccccc1-c1ccccc1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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 WAUHSXKZZXSHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H85BN2/c1-74(2,3)57-47-71-73-72(48-57)83(68-39-35-55(79(12,13)53-29-21-17-22-30-53)45-61(68)60-34-26-25-33-59(60)52-27-19-16-20-28-52)69-40-36-56(80(14,15)54-31-23-18-24-32-54)46-66(69)81(73)67-50-64-65(78(10,11)44-43-77(64,8)9)51-70(67)82(71)58-37-38-62-63(49-58)76(6,7)42-41-75(62,4)5/h16-40,45-51H,41-44H2,1-15H3.

What are the key properties of 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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 1085.39 g/mol, XLogP of 19.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8-tetramethyl-18-[2-(2-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(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 167391137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).