7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione

C50H64N8O2S4 — CID 10898312

IUPAC7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione
SMILESS=C1NCc2ccc(cc2)CNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCc2ccc(cc2)CNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2
InChIInChI=1S/C50H64N8O2S4/c61-47-51-27-39-17-21-41(22-18-39)29-53-49(63)57-33-46(16-8-10-26-60-36-44-13-5-2-6-14-44)34-58(38-57)50(64)54-30-42-23-19-40(20-24-42)28-52-48(62)56-32-45(31-55(47)37-56)15-7-9-25-59-35-43-11-3-1-4-12-43/h1-6,11-14,17-24,45-46H,7-10,15-16,25-38H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)
InChIKeyULPZLRAUJPAECI-UHFFFAOYSA-N
MW937.38 g/mol
LogP8.06
Rot. Bonds14

About 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione

7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione (PubChem CID 10898312) has the molecular formula C50H64N8O2S4 and a molecular weight of 937.38 g/mol. Its IUPAC name is 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione.

Molecular Properties

Compound Name7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione
PubChem CID10898312
Molecular FormulaC50H64N8O2S4
Molecular Weight937.38 g/mol
Exact Mass936.40
IUPAC Name7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione
SMILESS=C1NCc2ccc(cc2)CNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCc2ccc(cc2)CNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2
InChIInChI=1S/C50H64N8O2S4/c61-47-51-27-39-17-21-41(22-18-39)29-53-49(63)57-33-46(16-8-10-26-60-36-44-13-5-2-6-14-44)34-58(38-57)50(64)54-30-42-23-19-40(20-24-42)28-52-48(62)56-32-45(31-55(47)37-56)15-7-9-25-59-35-43-11-3-1-4-12-43/h1-6,11-14,17-24,45-46H,7-10,15-16,25-38H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)
InChIKeyULPZLRAUJPAECI-UHFFFAOYSA-N
XLogP8.06
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.38
LogP ≤ 58.06
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 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-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-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione?
The IUPAC name of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione (CID 10898312) is 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-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-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione?
The canonical SMILES for 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione is S=C1NCc2ccc(cc2)CNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCc2ccc(cc2)CNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2.
What is the InChIKey of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione?
The InChIKey is ULPZLRAUJPAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N8O2S4/c61-47-51-27-39-17-21-41(22-18-39)29-53-49(63)57-33-46(16-8-10-26-60-36-44-13-5-2-6-14-44)34-58(38-57)50(64)54-30-42-23-19-40(20-24-42)28-52-48(62)56-32-45(31-55(47)37-56)15-7-9-25-59-35-43-11-3-1-4-12-43/h1-6,11-14,17-24,45-46H,7-10,15-16,25-38H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64).
What are the key properties of 7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione?
7,22-bis(4-phenylmethoxybutyl)-3,5,9,11,18,20,24,26-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione has a molecular weight of 937.38 g/mol, XLogP of 8.06, 14 rotatable bonds, 4 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-octazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),13,15,28(32),29,34-hexaene-4,10,19,25-tetrathione is sourced from PubChem (CID 10898312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).