N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine

C69H70BN3O — CID 167393745

About N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine

N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167393745) has the molecular formula C69H70BN3O and a molecular weight of 968.15 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167393745
• Molecular Formula: C69H70BN3O
• Molecular Weight: 968.15 g/mol
• Exact Mass: 967.56
• IUPAC Name: N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C69H70BN3O/c1-43-37-60-63-61(38-43)73(57-23-18-22-50-49-21-16-17-24-62(49)74-64(50)57)58-40-48(71(45-19-14-13-15-20-45)46-27-25-44(26-28-46)65(2,3)4)30-32-55(58)70(63)56-41-53-54(69(11,12)36-35-68(53,9)10)42-59(56)72(60)47-29-31-51-52(39-47)67(7,8)34-33-66(51,5)6/h13-32,37-42H,33-36H2,1-12H3
• InChIKey: JRVNZZWFQJKVQX-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.15
LogP ≤ 5	17.44
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 N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine (CID 167393745) is N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is JRVNZZWFQJKVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BN3O/c1-43-37-60-63-61(38-43)73(57-23-18-22-50-49-21-16-17-24-62(49)74-64(50)57)58-40-48(71(45-19-14-13-15-20-45)46-27-25-44(26-28-46)65(2,3)4)30-32-55(58)70(63)56-41-53-54(69(11,12)36-35-68(53,9)10)42-59(56)72(60)47-29-31-51-52(39-47)67(7,8)34-33-66(51,5)6/h13-32,37-42H,33-36H2,1-12H3.

What are the key properties of N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine?

N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 968.15 g/mol, XLogP of 17.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167393745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).