26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

C69H71BN2 — CID 167393698

About 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 167393698) has the molecular formula C69H71BN2 and a molecular weight of 942.17 g/mol. Its IUPAC name is 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• PubChem CID: 167393698
• Molecular Formula: C69H71BN2
• Molecular Weight: 942.17 g/mol
• Exact Mass: 941.59
• IUPAC Name: 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1C2(C)C)C(C)(C)c1ccccc1C3(C)C
• InChI: InChI=1S/C69H71BN2/c1-42-35-61-63-62(36-42)72(58-33-29-44(64(2,3)4)37-47(58)43-23-17-16-18-24-43)59-34-30-45(65(5,6)7)38-56(59)70(63)57-40-54-55(69(14,15)51-28-22-21-27-50(51)68(54,12)13)41-60(57)71(61)46-31-32-52-53(39-46)67(10,11)49-26-20-19-25-48(49)66(52,8)9/h16-41H,1-15H3/i1D3
• InChIKey: NAAKHXAKDJQBMC-FIBGUPNXSA-N
• XLogP: 16.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.17
LogP ≤ 5	16.27
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 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (CID 167393698) is 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1C2(C)C)C(C)(C)c1ccccc1C3(C)C.

What is the InChIKey of 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The InChIKey is NAAKHXAKDJQBMC-FIBGUPNXSA-N. The full InChI is InChI=1S/C69H71BN2/c1-42-35-61-63-62(36-42)72(58-33-29-44(64(2,3)4)37-47(58)43-23-17-16-18-24-43)59-34-30-45(65(5,6)7)38-56(59)70(63)57-40-54-55(69(14,15)51-28-22-21-27-50(51)68(54,12)13)41-60(57)71(61)46-31-32-52-53(39-46)67(10,11)49-26-20-19-25-48(49)66(52,8)9/h16-41H,1-15H3/i1D3.

What are the key properties of 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene has a molecular weight of 942.17 g/mol, XLogP of 16.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16-(9,9,10,10-tetramethylanthracen-2-yl)-19-(trideuteriomethyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 167393698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).