15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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

C84H86BN3O — CID 177058963

About 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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

15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 177058963) has the molecular formula C84H86BN3O and a molecular weight of 1164.44 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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: 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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: 177058963
• Molecular Formula: C84H86BN3O
• Molecular Weight: 1164.44 g/mol
• Exact Mass: 1163.69
• IUPAC Name: 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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: Cc1cc(-c2ccc3c(c2)oc2ccccc23)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)ccc2B2c3cc4c(cc3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C84H86BN3O/c1-51-41-57(56-31-37-65-64-28-22-24-30-75(64)89-76(65)45-56)42-52(2)78(51)87-71-48-62(86(61-34-32-58(33-35-61)80(5,6)7)70-29-23-21-27-63(70)55-25-19-18-20-26-55)36-38-68(71)85-69-49-66-67(84(16,17)40-39-83(66,14)15)50-72(69)88(74-47-60(82(11,12)13)46-73(87)77(74)85)79-53(3)43-59(44-54(79)4)81(8,9)10/h18-38,41-50H,39-40H2,1-17H3
• InChIKey: RMDJQQCVSOXGJK-UHFFFAOYSA-N
• XLogP: 21.95
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.44
LogP ≤ 5	21.95
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 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 177058963) is 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 Cc1cc(-c2ccc3c(c2)oc2ccccc23)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)ccc2B2c3cc4c(cc3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 RMDJQQCVSOXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H86BN3O/c1-51-41-57(56-31-37-65-64-28-22-24-30-75(64)89-76(65)45-56)42-52(2)78(51)87-71-48-62(86(61-34-32-58(33-35-61)80(5,6)7)70-29-23-21-27-63(70)55-25-19-18-20-26-55)36-38-68(71)85-69-49-66-67(84(16,17)40-39-83(66,14)15)50-72(69)88(74-47-60(82(11,12)13)46-73(87)77(74)85)79-53(3)43-59(44-54(79)4)81(8,9)10/h18-38,41-50H,39-40H2,1-17H3.

What are the key properties of 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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?

15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 1164.44 g/mol, XLogP of 21.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-18-(4-dibenzofuran-3-yl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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 177058963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).