7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione

C48H64N8O2S4 — CID 10887507

IUPAC7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione
SMILESS=C1NCc2ccc(cc2)CNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCc2ccc(cc2)CNC(=S)NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C48H64N8O2S4/c59-45-49-27-37-17-21-39(22-18-37)29-51-47(61)55-33-44(16-8-10-26-58-36-42-13-5-2-6-14-42)34-56-48(62)52-30-40-23-19-38(20-24-40)28-50-46(60)54-32-43(31-53-45)15-7-9-25-57-35-41-11-3-1-4-12-41/h1-6,11-14,17-24,43-44H,7-10,15-16,25-36H2,(H2,49,53,59)(H2,50,54,60)(H2,51,55,61)(H2,52,56,62)
InChIKeyKKPAHBAWAACYHY-UHFFFAOYSA-N
MW913.36 g/mol
LogP7.26
Rot. Bonds14

About 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione

7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione (PubChem CID 10887507) has the molecular formula C48H64N8O2S4 and a molecular weight of 913.36 g/mol. Its IUPAC name is 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione.

Molecular Properties

Compound Name7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione
PubChem CID10887507
Molecular FormulaC48H64N8O2S4
Molecular Weight913.36 g/mol
Exact Mass912.40
IUPAC Name7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione
SMILESS=C1NCc2ccc(cc2)CNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCc2ccc(cc2)CNC(=S)NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C48H64N8O2S4/c59-45-49-27-37-17-21-39(22-18-37)29-51-47(61)55-33-44(16-8-10-26-58-36-42-13-5-2-6-14-42)34-56-48(62)52-30-40-23-19-38(20-24-40)28-50-46(60)54-32-43(31-53-45)15-7-9-25-57-35-41-11-3-1-4-12-41/h1-6,11-14,17-24,43-44H,7-10,15-16,25-36H2,(H2,49,53,59)(H2,50,54,60)(H2,51,55,61)(H2,52,56,62)
InChIKeyKKPAHBAWAACYHY-UHFFFAOYSA-N
XLogP7.26
TPSA114.70 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.36
LogP ≤ 57.26
H-Bond Donors ≤ 58
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 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione?
The IUPAC name of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione (CID 10887507) is 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione.
What is the SMILES notation for 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione?
The canonical SMILES for 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione is S=C1NCc2ccc(cc2)CNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCc2ccc(cc2)CNC(=S)NCC(CCCCOCc2ccccc2)CN1.
What is the InChIKey of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione?
The InChIKey is KKPAHBAWAACYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N8O2S4/c59-45-49-27-37-17-21-39(22-18-37)29-51-47(61)55-33-44(16-8-10-26-58-36-42-13-5-2-6-14-42)34-56-48(62)52-30-40-23-19-38(20-24-40)28-50-46(60)54-32-43(31-53-45)15-7-9-25-57-35-41-11-3-1-4-12-41/h1-6,11-14,17-24,43-44H,7-10,15-16,25-36H2,(H2,49,53,59)(H2,50,54,60)(H2,51,55,61)(H2,52,56,62).
What are the key properties of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione?
7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione has a molecular weight of 913.36 g/mol, XLogP of 7.26, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene-4,10,19,25-tetrathione is sourced from PubChem (CID 10887507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).