15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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

C77H86BN3O — CID 167391138

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

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 167391138) has the molecular formula C77H86BN3O and a molecular weight of 1080.37 g/mol. Its IUPAC name is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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: 167391138
• Molecular Formula: C77H86BN3O
• Molecular Weight: 1080.37 g/mol
• Exact Mass: 1079.69
• IUPAC Name: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6oc7ccccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C77H86BN3O/c1-47-39-57-59(76(15,16)37-35-74(57,11)12)45-63(47)81-65-46-60-58(75(13,14)36-38-77(60,17)18)44-62(65)78-61-33-31-54(79(51-27-23-48(24-28-51)71(2,3)4)52-29-25-49(26-30-52)72(5,6)7)43-64(61)80(66-40-50(73(8,9)10)41-67(81)70(66)78)53-32-34-69-56(42-53)55-21-19-20-22-68(55)82-69/h19-34,39-46H,35-38H2,1-18H3
• InChIKey: SYPCDXGEMMZTKM-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.37
LogP ≤ 5	20.04
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-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 167391138) is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6oc7ccccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 SYPCDXGEMMZTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H86BN3O/c1-47-39-57-59(76(15,16)37-35-74(57,11)12)45-63(47)81-65-46-60-58(75(13,14)36-38-77(60,17)18)44-62(65)78-61-33-31-54(79(51-27-23-48(24-28-51)71(2,3)4)52-29-25-49(26-30-52)72(5,6)7)43-64(61)80(66-40-50(73(8,9)10)41-67(81)70(66)78)53-32-34-69-56(42-53)55-21-19-20-22-68(55)82-69/h19-34,39-46H,35-38H2,1-18H3.

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

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 1080.37 g/mol, XLogP of 20.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-2-yl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-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 167391138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).