17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene

C57H59BN2S — CID 174124575

About 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene

17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene (PubChem CID 174124575) has the molecular formula C57H59BN2S and a molecular weight of 814.99 g/mol. Its IUPAC name is 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene
• PubChem CID: 174124575
• Molecular Formula: C57H59BN2S
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.45
• IUPAC Name: 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3C(C)(C)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H59BN2S/c1-53(2,3)35-25-26-45(38(29-35)34-19-14-13-15-20-34)59-47-31-36(54(4,5)6)30-39-37-21-18-23-42-50(37)60(46-24-17-16-22-41(46)57(42,11)12)58(49(39)47)52-51(59)40-32-43-44(33-48(40)61-52)56(9,10)28-27-55(43,7)8/h13-26,29-33H,27-28H2,1-12H3
• InChIKey: ILPDCWRSTGXQSD-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	14.86
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 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene?

The IUPAC name of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene (CID 174124575) is 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene.

What is the SMILES notation for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene?

The canonical SMILES for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3C(C)(C)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene?

The InChIKey is ILPDCWRSTGXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59BN2S/c1-53(2,3)35-25-26-45(38(29-35)34-19-14-13-15-20-34)59-47-31-36(54(4,5)6)30-39-37-21-18-23-42-50(37)60(46-24-17-16-22-41(46)57(42,11)12)58(49(39)47)52-51(59)40-32-43-44(33-48(40)61-52)56(9,10)28-27-55(43,7)8/h13-26,29-33H,27-28H2,1-12H3.

What are the key properties of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene?

17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene has a molecular weight of 814.99 g/mol, XLogP of 14.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene is sourced from PubChem (CID 174124575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).