28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene

C65H71BN2S — CID 171750811

About 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene

28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene (PubChem CID 171750811) has the molecular formula C65H71BN2S and a molecular weight of 923.18 g/mol. Its IUPAC name is 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene.

Molecular Properties

• Compound Name: 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene
• PubChem CID: 171750811
• Molecular Formula: C65H71BN2S
• Molecular Weight: 923.18 g/mol
• Exact Mass: 922.54
• IUPAC Name: 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4c(sc5c6c(ccc54)CCC6)c32)cc1
• InChI: InChI=1S/C65H71BN2S/c1-61(2,3)41-23-27-46(28-24-41)67-55-20-17-21-56-57(55)66(51-31-30-49-48-29-22-39-18-16-19-47(39)59(48)69-60(49)58(51)67)52-38-43(63(7,8)9)26-33-54(52)68(56)53-32-25-42(62(4,5)6)37-50(53)40-34-44(64(10,11)12)36-45(35-40)65(13,14)15/h17,20-38H,16,18-19H2,1-15H3
• InChIKey: LUEAYLDZPLDJCF-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.18
LogP ≤ 5	16.78
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 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene?

The IUPAC name of 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene (CID 171750811) is 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene.

What is the SMILES notation for 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene?

The canonical SMILES for 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4c(sc5c6c(ccc54)CCC6)c32)cc1.

What is the InChIKey of 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene?

The InChIKey is LUEAYLDZPLDJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H71BN2S/c1-61(2,3)41-23-27-46(28-24-41)67-55-20-17-21-56-57(55)66(51-31-30-49-48-29-22-39-18-16-19-47(39)59(48)69-60(49)58(51)67)52-38-43(63(7,8)9)26-33-54(52)68(56)53-32-25-42(62(4,5)6)37-50(53)40-34-44(64(10,11)12)36-45(35-40)65(13,14)15/h17,20-38H,16,18-19H2,1-15H3.

What are the key properties of 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene?

28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene has a molecular weight of 923.18 g/mol, XLogP of 16.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene is sourced from PubChem (CID 171750811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).