3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene

C76H92S10 — CID 101094736

About 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene

3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene (PubChem CID 101094736) has the molecular formula C76H92S10 and a molecular weight of 1326.24 g/mol. Its IUPAC name is 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene.

Molecular Properties

• Compound Name: 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
• PubChem CID: 101094736
• Molecular Formula: C76H92S10
• Molecular Weight: 1326.24 g/mol
• Exact Mass: 1324.44
• IUPAC Name: 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
• SMILES: CCCCCCCCc1cc2sc1-c1ccc(s1)CCc1ccc(s1)-c1sc(cc1CCCCCCCC)-c1ccc(s1)-c1cc(CCCCCCCC)c(s1)-c1ccc(s1)CCc1ccc(s1)-c1sc(cc1CCCCCCCC)-c1ccc-2s1
• InChI: InChI=1S/C76H92S10/c1-5-9-13-17-21-25-29-53-49-69-61-45-46-62(81-61)70-50-54(30-26-22-18-14-10-6-2)74(84-70)66-43-39-59(79-66)35-36-60-40-44-68(80-60)76-56(32-28-24-20-16-12-8-4)52-72(86-76)64-48-47-63(82-64)71-51-55(31-27-23-19-15-11-7-3)75(85-71)67-42-38-58(78-67)34-33-57-37-41-65(77-57)73(53)83-69/h37-52H,5-36H2,1-4H3
• InChIKey: GZUFKZSZDYZSHX-UHFFFAOYSA-N
• XLogP: 29.13
• TPSA: 0.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.24
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene?

The IUPAC name of 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene (CID 101094736) is 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene.

What is the SMILES notation for 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene?

The canonical SMILES for 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene is CCCCCCCCc1cc2sc1-c1ccc(s1)CCc1ccc(s1)-c1sc(cc1CCCCCCCC)-c1ccc(s1)-c1cc(CCCCCCCC)c(s1)-c1ccc(s1)CCc1ccc(s1)-c1sc(cc1CCCCCCCC)-c1ccc-2s1.

What is the InChIKey of 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene?

The InChIKey is GZUFKZSZDYZSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92S10/c1-5-9-13-17-21-25-29-53-49-69-61-45-46-62(81-61)70-50-54(30-26-22-18-14-10-6-2)74(84-70)66-43-39-59(79-66)35-36-60-40-44-68(80-60)76-56(32-28-24-20-16-12-8-4)52-72(86-76)64-48-47-63(82-64)71-51-55(31-27-23-19-15-11-7-3)75(85-71)67-42-38-58(78-67)34-33-57-37-41-65(77-57)73(53)83-69/h37-52H,5-36H2,1-4H3.

What are the key properties of 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene?

3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene has a molecular weight of 1326.24 g/mol, XLogP of 29.13, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene is sourced from PubChem (CID 101094736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).