18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine

C81H92BN3O — CID 166497523

About 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine

18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine (PubChem CID 166497523) has the molecular formula C81H92BN3O and a molecular weight of 1134.46 g/mol. Its IUPAC name is 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine.

Molecular Properties

• Compound Name: 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine
• PubChem CID: 166497523
• Molecular Formula: C81H92BN3O
• Molecular Weight: 1134.46 g/mol
• Exact Mass: 1133.73
• IUPAC Name: 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc5c(c3)C(C)(C)CCC5(C)C)cc1N2c1ccc2oc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C81H92BN3O/c1-49-40-69-73-70(41-49)85(55-26-31-60-62(45-55)79(14,15)37-35-77(60,10)11)68-48-64-63(80(16,17)38-39-81(64,18)19)47-66(68)82(73)65-32-27-56(46-67(65)84(69)53-28-33-71-58(43-53)57-29-22-51(75(5,6)7)42-72(57)86-71)83(52-23-20-50(21-24-52)74(2,3)4)54-25-30-59-61(44-54)78(12,13)36-34-76(59,8)9/h20-33,40-48H,34-39H2,1-19H3
• InChIKey: BYZRKUBZHQBPPX-UHFFFAOYSA-N
• XLogP: 21.09
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.46
LogP ≤ 5	21.09
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 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine?

The IUPAC name of 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine (CID 166497523) is 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine.

What is the SMILES notation for 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine?

The canonical SMILES for 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc5c(c3)C(C)(C)CCC5(C)C)cc1N2c1ccc2oc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine?

The InChIKey is BYZRKUBZHQBPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H92BN3O/c1-49-40-69-73-70(41-49)85(55-26-31-60-62(45-55)79(14,15)37-35-77(60,10)11)68-48-64-63(80(16,17)38-39-81(64,18)19)47-66(68)82(73)65-32-27-56(46-67(65)84(69)53-28-33-71-58(43-53)57-29-22-51(75(5,6)7)42-72(57)86-71)83(52-23-20-50(21-24-52)74(2,3)4)54-25-30-59-61(44-54)78(12,13)36-34-76(59,8)9/h20-33,40-48H,34-39H2,1-19H3.

What are the key properties of 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine?

18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine has a molecular weight of 1134.46 g/mol, XLogP of 21.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(7-tert-butyldibenzofuran-2-yl)-N-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-N,12-bis(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-21-amine is sourced from PubChem (CID 166497523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).