11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione

C40H60N8O2S4 — CID 101084197

IUPAC11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione
SMILESS=C1NCCCNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCCCNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2
InChIInChI=1S/C40H60N8O2S4/c51-37-41-19-11-21-43-39(53)47-27-36(18-8-10-24-50-30-34-15-5-2-6-16-34)28-48(32-47)40(54)44-22-12-20-42-38(52)46-26-35(25-45(37)31-46)17-7-9-23-49-29-33-13-3-1-4-14-33/h1-6,13-16,35-36H,7-12,17-32H2,(H,41,51)(H,42,52)(H,43,53)(H,44,54)
InChIKeyBBFPPASNRRCCDI-UHFFFAOYSA-N
MW813.24 g/mol
LogP5.43
Rot. Bonds14

About 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione

11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione (PubChem CID 101084197) has the molecular formula C40H60N8O2S4 and a molecular weight of 813.24 g/mol. Its IUPAC name is 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione.

Molecular Properties

Compound Name11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione
PubChem CID101084197
Molecular FormulaC40H60N8O2S4
Molecular Weight813.24 g/mol
Exact Mass812.37
IUPAC Name11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione
SMILESS=C1NCCCNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCCCNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2
InChIInChI=1S/C40H60N8O2S4/c51-37-41-19-11-21-43-39(53)47-27-36(18-8-10-24-50-30-34-15-5-2-6-16-34)28-48(32-47)40(54)44-22-12-20-42-38(52)46-26-35(25-45(37)31-46)17-7-9-23-49-29-33-13-3-1-4-14-33/h1-6,13-16,35-36H,7-12,17-32H2,(H,41,51)(H,42,52)(H,43,53)(H,44,54)
InChIKeyBBFPPASNRRCCDI-UHFFFAOYSA-N
XLogP5.43
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.24
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione?
The IUPAC name of 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione (CID 101084197) is 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione.
What is the SMILES notation for 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione?
The canonical SMILES for 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione is S=C1NCCCNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCCCNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2.
What is the InChIKey of 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione?
The InChIKey is BBFPPASNRRCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N8O2S4/c51-37-41-19-11-21-43-39(53)47-27-36(18-8-10-24-50-30-34-15-5-2-6-16-34)28-48(32-47)40(54)44-22-12-20-42-38(52)46-26-35(25-45(37)31-46)17-7-9-23-49-29-33-13-3-1-4-14-33/h1-6,13-16,35-36H,7-12,17-32H2,(H,41,51)(H,42,52)(H,43,53)(H,44,54).
What are the key properties of 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione?
11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione has a molecular weight of 813.24 g/mol, XLogP of 5.43, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-bis(4-phenylmethoxybutyl)-1,3,7,9,13,15,19,21-octazatricyclo[19.3.1.19,13]hexacosane-2,8,14,20-tetrathione is sourced from PubChem (CID 101084197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).