13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione

C40H66N10O2S4 — CID 11115545

About 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione

13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione (PubChem CID 11115545) has the molecular formula C40H66N10O2S4 and a molecular weight of 847.30 g/mol. Its IUPAC name is 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione.

Molecular Properties

• Compound Name: 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione
• PubChem CID: 11115545
• Molecular Formula: C40H66N10O2S4
• Molecular Weight: 847.30 g/mol
• Exact Mass: 846.43
• IUPAC Name: 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione
• SMILES: S=C1NCCNCCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCNCCNC(=S)NCC(CCCCOCc2ccccc2)CN1
• InChI: InChI=1S/C40H66N10O2S4/c53-37-43-21-17-41-19-23-45-39(55)49-29-36(16-8-10-26-52-32-34-13-5-2-6-14-34)30-50-40(56)46-24-20-42-18-22-44-38(54)48-28-35(27-47-37)15-7-9-25-51-31-33-11-3-1-4-12-33/h1-6,11-14,35-36,41-42H,7-10,15-32H2,(H2,43,47,53)(H2,44,48,54)(H2,45,49,55)(H2,46,50,56)
• InChIKey: BWIZKHFCYRLTAC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 138.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.30
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione?

The IUPAC name of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione (CID 11115545) is 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione.

What is the SMILES notation for 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione?

The canonical SMILES for 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione is S=C1NCCNCCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCNCCNC(=S)NCC(CCCCOCc2ccccc2)CN1.

What is the InChIKey of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione?

The InChIKey is BWIZKHFCYRLTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N10O2S4/c53-37-43-21-17-41-19-23-45-39(55)49-29-36(16-8-10-26-52-32-34-13-5-2-6-14-34)30-50-40(56)46-24-20-42-18-22-44-38(54)48-28-35(27-47-37)15-7-9-25-51-31-33-11-3-1-4-12-33/h1-6,11-14,35-36,41-42H,7-10,15-32H2,(H2,43,47,53)(H2,44,48,54)(H2,45,49,55)(H2,46,50,56).

What are the key properties of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione?

13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione has a molecular weight of 847.30 g/mol, XLogP of 3.04, 14 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazacyclooctacosane-2,10,16,24-tetrathione is sourced from PubChem (CID 11115545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).