28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene

C60H60BN3O — CID 168794322

About 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene

28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 168794322) has the molecular formula C60H60BN3O and a molecular weight of 849.97 g/mol. Its IUPAC name is 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene
• PubChem CID: 168794322
• Molecular Formula: C60H60BN3O
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.48
• IUPAC Name: 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3cc4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C60H60BN3O/c1-57(2,3)37-20-27-41(28-21-37)62-48-33-26-40(60(10,11)12)34-47(48)61-54-49(62)17-15-18-50(54)63(42-29-22-38(23-30-42)58(4,5)6)55-46-36-53-45(44-16-13-14-19-52(44)65-53)35-51(46)64(56(55)61)43-31-24-39(25-32-43)59(7,8)9/h13-36H,1-12H3
• InChIKey: UIDPMZPXBKDRKX-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene?

The IUPAC name of 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene (CID 168794322) is 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene.

What is the SMILES notation for 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene?

The canonical SMILES for 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3cc4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene?

The InChIKey is UIDPMZPXBKDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60BN3O/c1-57(2,3)37-20-27-41(28-21-37)62-48-33-26-40(60(10,11)12)34-47(48)61-54-49(62)17-15-18-50(54)63(42-29-22-38(23-30-42)58(4,5)6)55-46-36-53-45(44-16-13-14-19-52(44)65-53)35-51(46)64(56(55)61)43-31-24-39(25-32-43)59(7,8)9/h13-36H,1-12H3.

What are the key properties of 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene?

28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 849.97 g/mol, XLogP of 14.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-13-oxa-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7,9,11,14,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 168794322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).