N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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

C74H80BN3O — CID 167392163

About N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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 167392163) has the molecular formula C74H80BN3O and a molecular weight of 1041.30 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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: 167392163
• Molecular Formula: C74H80BN3O
• Molecular Weight: 1041.30 g/mol
• Exact Mass: 1040.66
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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: [2H]C([2H])([2H])Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C74H80BN3O/c1-16-46-40-63-68-64(41-46)78(60-21-19-23-66-67(60)53-20-17-18-22-65(53)79-66)61-43-52(76(49-28-24-47(25-29-49)69(2,3)4)50-30-26-48(27-31-50)70(5,6)7)33-35-58(61)75(68)59-44-56-57(74(14,15)39-38-73(56,12)13)45-62(59)77(63)51-32-34-54-55(42-51)72(10,11)37-36-71(54,8)9/h17-35,40-45H,16,36-39H2,1-15H3/i1D3
• InChIKey: YDDRTLXUUBABEQ-FIBGUPNXSA-N
• XLogP: 18.99
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.30
LogP ≤ 5	18.99
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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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 167392163) is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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 [2H]C([2H])([2H])Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc(N(c4ccc(C(C)(C)C)cc4)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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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 YDDRTLXUUBABEQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C74H80BN3O/c1-16-46-40-63-68-64(41-46)78(60-21-19-23-66-67(60)53-20-17-18-22-65(53)79-66)61-43-52(76(49-28-24-47(25-29-49)69(2,3)4)50-30-26-48(27-31-50)70(5,6)7)33-35-58(61)75(68)59-44-56-57(74(14,15)39-38-73(56,12)13)45-62(59)77(63)51-32-34-54-55(42-51)72(10,11)37-36-71(54,8)9/h17-35,40-45H,16,36-39H2,1-15H3/i1D3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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 1041.30 g/mol, XLogP of 18.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,2,2-trideuterioethyl)-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 167392163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).