5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene

C57H59BN2OS2 — CID 160595274

About 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene

5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene (PubChem CID 160595274) has the molecular formula C57H59BN2OS2 and a molecular weight of 863.06 g/mol. Its IUPAC name is 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
• PubChem CID: 160595274
• Molecular Formula: C57H59BN2OS2
• Molecular Weight: 863.06 g/mol
• Exact Mass: 862.42
• IUPAC Name: 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
• SMILES: COc1cc2c3c(c1)N(c1ccccc1-c1ccc(C(C)(C)C)cc1)c1c(sc4c(C(C)(C)C)cccc14)B3c1sc3c(C(C)(C)C)cccc3c1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C57H59BN2OS2/c1-54(2,3)35-26-24-34(25-27-35)39-18-14-15-23-44(39)60-46-33-38(61-13)32-45-47(46)58(53-49(60)41-20-17-22-43(51(41)63-53)57(10,11)12)52-48(40-19-16-21-42(50(40)62-52)56(7,8)9)59(45)37-30-28-36(29-31-37)55(4,5)6/h14-33H,1-13H3
• InChIKey: ZESOTGATPIFJDJ-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 15.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.06
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The IUPAC name of 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene (CID 160595274) is 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene.

What is the SMILES notation for 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The canonical SMILES for 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene is COc1cc2c3c(c1)N(c1ccccc1-c1ccc(C(C)(C)C)cc1)c1c(sc4c(C(C)(C)C)cccc14)B3c1sc3c(C(C)(C)C)cccc3c1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The InChIKey is ZESOTGATPIFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59BN2OS2/c1-54(2,3)35-26-24-34(25-27-35)39-18-14-15-23-44(39)60-46-33-38(61-13)32-45-47(46)58(53-49(60)41-20-17-22-43(51(41)63-53)57(10,11)12)52-48(40-19-16-21-42(50(40)62-52)56(7,8)9)59(45)37-30-28-36(29-31-37)55(4,5)6/h14-33H,1-13H3.

What are the key properties of 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene has a molecular weight of 863.06 g/mol, XLogP of 15.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-ditert-butyl-11-(4-tert-butylphenyl)-17-[2-(4-tert-butylphenyl)phenyl]-14-methoxy-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene is sourced from PubChem (CID 160595274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).