21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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

C71H82BN3 — CID 167393224

About 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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 167393224) has the molecular formula C71H82BN3 and a molecular weight of 988.27 g/mol. Its IUPAC name is 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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: 167393224
• Molecular Formula: C71H82BN3
• Molecular Weight: 988.27 g/mol
• Exact Mass: 987.66
• IUPAC Name: 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H82BN3/c1-45-37-52-55(70(13,14)35-33-67(52,7)8)43-59(45)75-61-44-56-54(69(11,12)34-36-71(56,15)16)42-58(61)72-57-30-27-46(65(2,3)4)38-60(57)74(49-28-29-51-53(39-49)68(9,10)32-31-66(51,5)6)62-40-50(41-63(75)64(62)72)73(47-23-19-17-20-24-47)48-25-21-18-22-26-48/h17-30,37-44H,31-36H2,1-16H3
• InChIKey: JYIDHXGOPYINJP-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.27
LogP ≤ 5	17.89
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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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 167393224) is 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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 Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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 JYIDHXGOPYINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H82BN3/c1-45-37-52-55(70(13,14)35-33-67(52,7)8)43-59(45)75-61-44-56-54(69(11,12)34-36-71(56,15)16)42-58(61)72-57-30-27-46(65(2,3)4)38-60(57)74(49-28-29-51-53(39-49)68(9,10)32-31-66(51,5)6)62-40-50(41-63(75)64(62)72)73(47-23-19-17-20-24-47)48-25-21-18-22-26-48/h17-30,37-44H,31-36H2,1-16H3.

What are the key properties of 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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 988.27 g/mol, XLogP of 17.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(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 167393224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).