17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene

C56H50BN3S — CID 177279213

About 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene

17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 177279213) has the molecular formula C56H50BN3S and a molecular weight of 807.92 g/mol. Its IUPAC name is 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 177279213
• Molecular Formula: C56H50BN3S
• Molecular Weight: 807.92 g/mol
• Exact Mass: 807.38
• IUPAC Name: 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2cc(C(C)(C)C)cc3c5cc6c(cc5n-4c23)c2ccccc2n6-c2ccccc2)cc1
• InChI: InChI=1S/C56H50BN3S/c1-54(2,3)33-22-25-37(26-23-33)59-45-20-15-21-46-50(45)57(53-52(59)42-28-34(55(4,5)6)24-27-49(42)61-53)43-30-35(56(7,8)9)29-41-40-32-47-39(31-48(40)60(46)51(41)43)38-18-13-14-19-44(38)58(47)36-16-11-10-12-17-36/h10-32H,1-9H3
• InChIKey: WUGHREOKKGSWJS-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.92
LogP ≤ 5	13.60
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 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 177279213) is 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2cc(C(C)(C)C)cc3c5cc6c(cc5n-4c23)c2ccccc2n6-c2ccccc2)cc1.

What is the InChIKey of 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The InChIKey is WUGHREOKKGSWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50BN3S/c1-54(2,3)33-22-25-37(26-23-33)59-45-20-15-21-46-50(45)57(53-52(59)42-28-34(55(4,5)6)24-27-49(42)61-53)43-30-35(56(7,8)9)29-41-40-32-47-39(31-48(40)60(46)51(41)43)38-18-13-14-19-44(38)58(47)36-16-11-10-12-17-36/h10-32H,1-9H3.

What are the key properties of 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene has a molecular weight of 807.92 g/mol, XLogP of 13.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,26-ditert-butyl-30-(4-tert-butylphenyl)-11-phenyl-22-thia-1,11,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 177279213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).