6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene

C65H65BN2 — CID 166084628

About 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene

6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene (PubChem CID 166084628) has the molecular formula C65H65BN2 and a molecular weight of 885.06 g/mol. Its IUPAC name is 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene
• PubChem CID: 166084628
• Molecular Formula: C65H65BN2
• Molecular Weight: 885.06 g/mol
• Exact Mass: 884.52
• IUPAC Name: 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene
• SMILES: Cc1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2c3c1-c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(c14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C65H65BN2/c1-40-51(45-33-43(41-20-16-14-17-21-41)32-44(34-45)42-22-18-15-19-23-42)39-58-60-59(40)54-37-49(65(11,12)13)36-53-52-35-47(63(5,6)7)26-30-56(52)68(61(53)54)66(60)55-38-48(64(8,9)10)27-31-57(55)67(58)50-28-24-46(25-29-50)62(2,3)4/h14-39H,1-13H3
• InChIKey: BIKUXSUSTXQZOP-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.06
LogP ≤ 5	16.71
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 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene?

The IUPAC name of 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene (CID 166084628) is 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene.

What is the SMILES notation for 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene?

The canonical SMILES for 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene is Cc1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2c3c1-c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(c14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene?

The InChIKey is BIKUXSUSTXQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65BN2/c1-40-51(45-33-43(41-20-16-14-17-21-41)32-44(34-45)42-22-18-15-19-23-42)39-58-60-59(40)54-37-49(65(11,12)13)36-53-52-35-47(63(5,6)7)26-30-56(52)68(61(53)54)66(60)55-38-48(64(8,9)10)27-31-57(55)67(58)50-28-24-46(25-29-50)62(2,3)4/h14-39H,1-13H3.

What are the key properties of 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene?

6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene has a molecular weight of 885.06 g/mol, XLogP of 16.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,23-tritert-butyl-19-(4-tert-butylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20(25),21,23-dodecaene is sourced from PubChem (CID 166084628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).