8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene

C49H44BN3 — CID 169286829

About 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene

8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene (PubChem CID 169286829) has the molecular formula C49H44BN3 and a molecular weight of 685.72 g/mol. Its IUPAC name is 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene.

Molecular Properties

• Compound Name: 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene
• PubChem CID: 169286829
• Molecular Formula: C49H44BN3
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.36
• IUPAC Name: 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B3c5c2ccc2c5N(c5ccc(C(C)(C)C)cc5C2(C)C)c2c3n-4c3ccccc23)cc1
• InChI: InChI=1S/C49H44BN3/c1-47(2,3)31-18-21-33(22-19-31)51-39-25-23-35-45-43(39)50-42-40(51)26-30(29-14-10-9-11-15-29)27-41(42)52-37-17-13-12-16-34(37)44(46(50)52)53(45)38-24-20-32(48(4,5)6)28-36(38)49(35,7)8/h9-28H,1-8H3
• InChIKey: OHMGPMBUWINZJH-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene?

The IUPAC name of 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene (CID 169286829) is 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene.

What is the SMILES notation for 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene?

The canonical SMILES for 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B3c5c2ccc2c5N(c5ccc(C(C)(C)C)cc5C2(C)C)c2c3n-4c3ccccc23)cc1.

What is the InChIKey of 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene?

The InChIKey is OHMGPMBUWINZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44BN3/c1-47(2,3)31-18-21-33(22-19-31)51-39-25-23-35-45-43(39)50-42-40(51)26-30(29-14-10-9-11-15-29)27-41(42)52-37-17-13-12-16-34(37)44(46(50)52)53(45)38-24-20-32(48(4,5)6)28-36(38)49(35,7)8/h9-28H,1-8H3.

What are the key properties of 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene?

8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene has a molecular weight of 685.72 g/mol, XLogP of 10.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-16-(4-tert-butylphenyl)-11,11-dimethyl-19-phenyl-4,16,22-triaza-1-boranonacyclo[15.13.1.02,15.03,12.04,29.05,10.021,31.022,30.023,28]hentriaconta-2(15),3(12),5(10),6,8,13,17,19,21(31),23,25,27,29-tridecaene is sourced from PubChem (CID 169286829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).