12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C65H77BN2 — CID 167394141

About 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 167394141) has the molecular formula C65H77BN2 and a molecular weight of 900.18 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• PubChem CID: 167394141
• Molecular Formula: C65H77BN2
• Molecular Weight: 900.18 g/mol
• Exact Mass: 899.64
• IUPAC Name: 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C65H77BN2/c1-40-32-56-58-57(33-40)68(53-25-22-42(59(2,3)4)34-44(53)41-20-18-17-19-21-41)55-39-50-48(63(11,12)29-31-65(50,15)16)37-52(55)66(58)51-36-47-49(64(13,14)30-28-62(47,9)10)38-54(51)67(56)43-23-24-45-46(35-43)61(7,8)27-26-60(45,5)6/h17-25,32-39H,26-31H2,1-16H3/i1D3
• InChIKey: QHRHPQIZNYHTQY-FIBGUPNXSA-N
• XLogP: 16.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.18
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 167394141) is 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

What is the SMILES notation for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The canonical SMILES for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The InChIKey is QHRHPQIZNYHTQY-FIBGUPNXSA-N. The full InChI is InChI=1S/C65H77BN2/c1-40-32-56-58-57(33-40)68(53-25-22-42(59(2,3)4)34-44(53)41-20-18-17-19-21-41)55-39-50-48(63(11,12)29-31-65(50,15)16)37-52(55)66(58)51-36-47-49(64(13,14)30-28-62(47,9)10)38-54(51)67(56)43-23-24-45-46(35-43)61(7,8)27-26-60(45,5)6/h17-25,32-39H,26-31H2,1-16H3/i1D3.

What are the key properties of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 900.18 g/mol, XLogP of 16.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 167394141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).