15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene

C68H61BN2S — CID 174118864

About 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene

15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene (PubChem CID 174118864) has the molecular formula C68H61BN2S and a molecular weight of 949.13 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene
• PubChem CID: 174118864
• Molecular Formula: C68H61BN2S
• Molecular Weight: 949.13 g/mol
• Exact Mass: 948.46
• IUPAC Name: 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)-c2ccccc2C7(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C68H61BN2S/c1-64(2,3)40-25-27-41(28-26-40)71-54-35-44-42-21-15-17-23-47(42)67(8,9)49(44)33-46(54)59-58-43-22-16-18-24-48(43)68(10,11)61(58)60-45-34-50-51(66(6,7)30-29-65(50,4)5)36-53(45)70-55-37-57-39(31-52(55)69(71)62(59)63(60)70)32-56(72-57)38-19-13-12-14-20-38/h12-28,31-37H,29-30H2,1-11H3
• InChIKey: AMOCCWBAQARPEW-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.13
LogP ≤ 5	17.16
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 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene?

The IUPAC name of 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene (CID 174118864) is 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene.

What is the SMILES notation for 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene?

The canonical SMILES for 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)-c2ccccc2C7(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene?

The InChIKey is AMOCCWBAQARPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2S/c1-64(2,3)40-25-27-41(28-26-40)71-54-35-44-42-21-15-17-23-47(42)67(8,9)49(44)33-46(54)59-58-43-22-16-18-24-48(43)68(10,11)61(58)60-45-34-50-51(66(6,7)30-29-65(50,4)5)36-53(45)70-55-37-57-39(31-52(55)69(71)62(59)63(60)70)32-56(72-57)38-19-13-12-14-20-38/h12-28,31-37H,29-30H2,1-11H3.

What are the key properties of 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene?

15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene has a molecular weight of 949.13 g/mol, XLogP of 17.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-5,5,30,30,33,33,39,39-octamethyl-21-phenyl-22-thia-15,26-diaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2,4(12),6,8,10,13,17,19(23),20,24,27,29(34),35,37(48),38(46),40,42,44-nonadecaene is sourced from PubChem (CID 174118864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).