21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine

C66H74BN3 — CID 167393607

About 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine

21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine (PubChem CID 167393607) has the molecular formula C66H74BN3 and a molecular weight of 920.15 g/mol. Its IUPAC name is 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

Molecular Properties

• Compound Name: 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• PubChem CID: 167393607
• Molecular Formula: C66H74BN3
• Molecular Weight: 920.15 g/mol
• Exact Mass: 919.60
• IUPAC Name: 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)CCC5(C)C)c1
• InChI: InChI=1S/C66H74BN3/c1-61(2,3)43-22-21-27-47(36-43)69-56-37-44(62(4,5)6)28-31-54(56)67-55-41-52-53(66(13,14)35-34-65(52,11)12)42-57(55)70(48-29-30-50-51(38-48)64(9,10)33-32-63(50,7)8)59-40-49(39-58(69)60(59)67)68(45-23-17-15-18-24-45)46-25-19-16-20-26-46/h15-31,36-42H,32-35H2,1-14H3
• InChIKey: AAQJIOQGAPZITP-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.15
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The IUPAC name of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine (CID 167393607) is 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

What is the SMILES notation for 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The canonical SMILES for 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)CCC5(C)C)c1.

What is the InChIKey of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The InChIKey is AAQJIOQGAPZITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74BN3/c1-61(2,3)43-22-21-27-47(36-43)69-56-37-44(62(4,5)6)28-31-54(56)67-55-41-52-53(66(13,14)35-34-65(52,11)12)42-57(55)70(48-29-30-50-51(38-48)64(9,10)33-32-63(50,7)8)59-40-49(39-58(69)60(59)67)68(45-23-17-15-18-24-45)46-25-19-16-20-26-46/h15-31,36-42H,32-35H2,1-14H3.

What are the key properties of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine has a molecular weight of 920.15 g/mol, XLogP of 16.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-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),10,13,15,17(25),19(24),20,22-nonaen-15-amine is sourced from PubChem (CID 167393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).