3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene

C62H56BN3S — CID 168794402

About 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene

3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 168794402) has the molecular formula C62H56BN3S and a molecular weight of 886.03 g/mol. Its IUPAC name is 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene
• PubChem CID: 168794402
• Molecular Formula: C62H56BN3S
• Molecular Weight: 886.03 g/mol
• Exact Mass: 885.43
• IUPAC Name: 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3ccc4c5ccccc5sc4c23)cc1
• InChI: InChI=1S/C62H56BN3S/c1-60(2,3)41-23-29-44(30-24-41)64-50-36-22-40(39-16-11-10-12-17-39)38-49(50)63-56-52(64)19-15-20-53(56)65(45-31-25-42(26-32-45)61(4,5)6)57-55-51(37-35-48-47-18-13-14-21-54(47)67-58(48)55)66(59(57)63)46-33-27-43(28-34-46)62(7,8)9/h10-38H,1-9H3
• InChIKey: VPEBSIVZINLBJI-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.03
LogP ≤ 5	15.64
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 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

The IUPAC name of 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene (CID 168794402) is 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene.

What is the SMILES notation for 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

The canonical SMILES for 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3ccc4c5ccccc5sc4c23)cc1.

What is the InChIKey of 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

The InChIKey is VPEBSIVZINLBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56BN3S/c1-60(2,3)41-23-29-44(30-24-41)64-50-36-22-40(39-16-11-10-12-17-39)38-49(50)63-56-52(64)19-15-20-53(56)65(45-31-25-42(26-32-45)61(4,5)6)57-55-51(37-35-48-47-18-13-14-21-54(47)67-58(48)55)66(59(57)63)46-33-27-43(28-34-46)62(7,8)9/h10-38H,1-9H3.

What are the key properties of 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 886.03 g/mol, XLogP of 15.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18,24-tris(4-tert-butylphenyl)-28-phenyl-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 168794402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).