17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide

C85H74BN5O2S2 — CID 169048075

About 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide

17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide (PubChem CID 169048075) has the molecular formula C85H74BN5O2S2 and a molecular weight of 1272.51 g/mol. Its IUPAC name is 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide.

Molecular Properties

• Compound Name: 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide
• PubChem CID: 169048075
• Molecular Formula: C85H74BN5O2S2
• Molecular Weight: 1272.51 g/mol
• Exact Mass: 1271.54
• IUPAC Name: 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N3c6ccc(-c7ccccc7)cc6S(=O)c6cc(-c7ccccc7)cc(c63)B5c3cc(-c5ccccc5)cc5c3N4c3ccc(-c4ccccc4)cc3S5=O)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C85H74BN5O2S2/c1-82(2,3)62-37-59(38-63(49-62)83(4,5)6)79-87-80(60-39-64(84(7,8)9)50-65(40-60)85(10,11)12)89-81(88-79)61-43-70-76-71(44-61)91-69-36-34-56(52-27-19-14-20-28-52)46-73(69)95(93)75-48-58(54-31-23-16-24-32-54)42-67(78(75)91)86(76)66-41-57(53-29-21-15-22-30-53)47-74-77(66)90(70)68-35-33-55(45-72(68)94(74)92)51-25-17-13-18-26-51/h13-50H,1-12H3
• InChIKey: LVEJSOZLVKDXFG-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 79.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.51
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide?

The IUPAC name of 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide (CID 169048075) is 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide.

What is the SMILES notation for 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide?

The canonical SMILES for 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N3c6ccc(-c7ccccc7)cc6S(=O)c6cc(-c7ccccc7)cc(c63)B5c3cc(-c5ccccc5)cc5c3N4c3ccc(-c4ccccc4)cc3S5=O)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide?

The InChIKey is LVEJSOZLVKDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H74BN5O2S2/c1-82(2,3)62-37-59(38-63(49-62)83(4,5)6)79-87-80(60-39-64(84(7,8)9)50-65(40-60)85(10,11)12)89-81(88-79)61-43-70-76-71(44-61)91-69-36-34-56(52-27-19-14-20-28-52)46-73(69)95(93)75-48-58(54-31-23-16-24-32-54)42-67(78(75)91)86(76)66-41-57(53-29-21-15-22-30-53)47-74-77(66)90(70)68-35-33-55(45-72(68)94(74)92)51-25-17-13-18-26-51/h13-50H,1-12H3.

What are the key properties of 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide?

17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide has a molecular weight of 1272.51 g/mol, XLogP of 19.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene 7,27-dioxide is sourced from PubChem (CID 169048075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).