3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione

C42H58N10O2S6 — CID 10964063

IUPAC3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione
SMILESS=C1N2CC(CCCCOCc3ccccc3)CN3C(=S)N4CCNCCN5C(=S)N6CC(CCCCOCc7ccccc7)CN7C(=S)N(CCNCCN1S4=C23)S5=C76
InChIInChI=1S/C42H58N10O2S6/c55-37-45-27-35(15-7-9-25-53-31-33-11-3-1-4-12-33)28-46-38(56)50-22-18-44-20-24-52-40(58)48-30-36(16-8-10-26-54-32-34-13-5-2-6-14-34)29-47-39(57)51(60(52)42(47)48)23-19-43-17-21-49(37)59(50)41(45)46/h1-6,11-14,35-36,43-44H,7-10,15-32H2
InChIKeyXQNCOTADVANGPG-UHFFFAOYSA-N
MW927.40 g/mol
LogP5.20
Rot. Bonds14

About 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione

3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione (PubChem CID 10964063) has the molecular formula C42H58N10O2S6 and a molecular weight of 927.40 g/mol. Its IUPAC name is 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione.

Molecular Properties

Compound Name3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione
PubChem CID10964063
Molecular FormulaC42H58N10O2S6
Molecular Weight927.40 g/mol
Exact Mass926.31
IUPAC Name3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione
SMILESS=C1N2CC(CCCCOCc3ccccc3)CN3C(=S)N4CCNCCN5C(=S)N6CC(CCCCOCc7ccccc7)CN7C(=S)N(CCNCCN1S4=C23)S5=C76
InChIInChI=1S/C42H58N10O2S6/c55-37-45-27-35(15-7-9-25-53-31-33-11-3-1-4-12-33)28-46-38(56)50-22-18-44-20-24-52-40(58)48-30-36(16-8-10-26-54-32-34-13-5-2-6-14-34)29-47-39(57)51(60(52)42(47)48)23-19-43-17-21-49(37)59(50)41(45)46/h1-6,11-14,35-36,43-44H,7-10,15-32H2
InChIKeyXQNCOTADVANGPG-UHFFFAOYSA-N
XLogP5.20
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione?
The IUPAC name of 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione (CID 10964063) is 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione.
What is the SMILES notation for 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione?
The canonical SMILES for 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione is S=C1N2CC(CCCCOCc3ccccc3)CN3C(=S)N4CCNCCN5C(=S)N6CC(CCCCOCc7ccccc7)CN7C(=S)N(CCNCCN1S4=C23)S5=C76.
What is the InChIKey of 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione?
The InChIKey is XQNCOTADVANGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N10O2S6/c55-37-45-27-35(15-7-9-25-53-31-33-11-3-1-4-12-33)28-46-38(56)50-22-18-44-20-24-52-40(58)48-30-36(16-8-10-26-54-32-34-13-5-2-6-14-34)29-47-39(57)51(60(52)42(47)48)23-19-43-17-21-49(37)59(50)41(45)46/h1-6,11-14,35-36,43-44H,7-10,15-32H2.
What are the key properties of 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione?
3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione has a molecular weight of 927.40 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-bis(4-phenylmethoxybutyl)-14λ4,29λ4-dithia-1,5,7,10,13,16,20,22,25,28-decazaheptacyclo[26.2.1.113,16.05,30.07,29.014,22.015,20]dotriaconta-14,29-diene-6,21,31,32-tetrathione is sourced from PubChem (CID 10964063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).