19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

C76H77BN2 — CID 166566669

About 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (PubChem CID 166566669) has the molecular formula C76H77BN2 and a molecular weight of 1029.28 g/mol. Its IUPAC name is 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• PubChem CID: 166566669
• Molecular Formula: C76H77BN2
• Molecular Weight: 1029.28 g/mol
• Exact Mass: 1028.62
• IUPAC Name: 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc6c(c4-c4ccccc4)C(C)(C)CC6(C)C)c4cc(C(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C76H77BN2/c1-71(2,3)52-34-37-54(38-35-52)78-62-40-36-53(72(4,5)6)44-60(62)77-61-45-58-59(76(13,14)56-33-25-24-32-55(56)75(58,11)12)46-64(61)79(63-41-39-57-69(74(9,10)47-73(57,7)8)68(63)50-30-22-17-23-31-50)66-43-51(42-65(78)70(66)77)67(48-26-18-15-19-27-48)49-28-20-16-21-29-49/h15-46,67H,47H2,1-14H3
• InChIKey: RRMWPEHUFJIPKH-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.28
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The IUPAC name of 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (CID 166566669) is 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

What is the SMILES notation for 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The canonical SMILES for 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc6c(c4-c4ccccc4)C(C)(C)CC6(C)C)c4cc(C(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)c2ccccc2C5(C)C)cc1.

What is the InChIKey of 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The InChIKey is RRMWPEHUFJIPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H77BN2/c1-71(2,3)52-34-37-54(38-35-52)78-62-40-36-53(72(4,5)6)44-60(62)77-61-45-58-59(76(13,14)56-33-25-24-32-55(56)75(58,11)12)46-64(61)79(63-41-39-57-69(74(9,10)47-73(57,7)8)68(63)50-30-22-17-23-31-50)66-43-51(42-65(78)70(66)77)67(48-26-18-15-19-27-48)49-28-20-16-21-29-49/h15-46,67H,47H2,1-14H3.

What are the key properties of 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene has a molecular weight of 1029.28 g/mol, XLogP of 18.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-benzhydryl-26-tert-butyl-22-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-16-(1,1,3,3-tetramethyl-4-phenyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is sourced from PubChem (CID 166566669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).