19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene

C56H76O10S4 — CID 5249689

About 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene

19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene (PubChem CID 5249689) has the molecular formula C56H76O10S4 and a molecular weight of 1037.48 g/mol. Its IUPAC name is 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene.

Molecular Properties

• Compound Name: 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene
• PubChem CID: 5249689
• Molecular Formula: C56H76O10S4
• Molecular Weight: 1037.48 g/mol
• Exact Mass: 1036.43
• IUPAC Name: 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)S4)S2
• InChI: InChI=1S/C56H76O10S4/c1-53(2,3)37-29-41-49-42(30-37)68-44-32-39(55(7,8)9)34-46-51(44)65-27-23-61-19-15-58-14-18-60-22-26-64-50-43(67-41)31-38(54(4,5)6)33-45(50)69-47-35-40(56(10,11)12)36-48(70-46)52(47)66-28-24-62-20-16-57-13-17-59-21-25-63-49/h29-36H,13-28H2,1-12H3
• InChIKey: ZLTTURYJTDDBPW-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 92.30 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.48
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene?

The IUPAC name of 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene (CID 5249689) is 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene.

What is the SMILES notation for 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene?

The canonical SMILES for 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene is CC(C)(C)c1cc2c3c(c1)Sc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCO3)S4)S2.

What is the InChIKey of 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene?

The InChIKey is ZLTTURYJTDDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76O10S4/c1-53(2,3)37-29-41-49-42(30-37)68-44-32-39(55(7,8)9)34-46-51(44)65-27-23-61-19-15-58-14-18-60-22-26-64-50-43(67-41)31-38(54(4,5)6)33-45(50)69-47-35-40(56(10,11)12)36-48(70-46)52(47)66-28-24-62-20-16-57-13-17-59-21-25-63-49/h29-36H,13-28H2,1-12H3.

What are the key properties of 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene?

19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene has a molecular weight of 1037.48 g/mol, XLogP of 13.44, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 19,25,45,51-tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene is sourced from PubChem (CID 5249689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).