13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione

C42H66N10O2S4 — CID 10865823

IUPAC13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione
SMILESS=C1NCCNCCNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCCNCCNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2
InChIInChI=1S/C42H66N10O2S4/c55-39-45-21-17-43-19-23-47-41(57)51-29-38(16-8-10-26-54-32-36-13-5-2-6-14-36)30-52(34-51)42(58)48-24-20-44-18-22-46-40(56)50-28-37(27-49(39)33-50)15-7-9-25-53-31-35-11-3-1-4-12-35/h1-6,11-14,37-38,43-44H,7-10,15-34H2,(H,45,55)(H,46,56)(H,47,57)(H,48,58)
InChIKeyAZNRXDXNKFYKKH-UHFFFAOYSA-N
MW871.33 g/mol
LogP3.83
Rot. Bonds14

About 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione

13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione (PubChem CID 10865823) has the molecular formula C42H66N10O2S4 and a molecular weight of 871.33 g/mol. Its IUPAC name is 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione.

Molecular Properties

Compound Name13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione
PubChem CID10865823
Molecular FormulaC42H66N10O2S4
Molecular Weight871.33 g/mol
Exact Mass870.43
IUPAC Name13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione
SMILESS=C1NCCNCCNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCCNCCNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2
InChIInChI=1S/C42H66N10O2S4/c55-39-45-21-17-43-19-23-47-41(57)51-29-38(16-8-10-26-54-32-36-13-5-2-6-14-36)30-52(34-51)42(58)48-24-20-44-18-22-46-40(56)50-28-37(27-49(39)33-50)15-7-9-25-53-31-35-11-3-1-4-12-35/h1-6,11-14,37-38,43-44H,7-10,15-34H2,(H,45,55)(H,46,56)(H,47,57)(H,48,58)
InChIKeyAZNRXDXNKFYKKH-UHFFFAOYSA-N
XLogP3.83
TPSA103.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.33
LogP ≤ 53.83
H-Bond Donors ≤ 56
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 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione?
The IUPAC name of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione (CID 10865823) is 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-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-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione?
The canonical SMILES for 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione is S=C1NCCNCCNC(=S)N2CC(CCCCOCc3ccccc3)CN(C2)C(=S)NCCNCCNC(=S)N2CC(CCCCOCc3ccccc3)CN1C2.
What is the InChIKey of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione?
The InChIKey is AZNRXDXNKFYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N10O2S4/c55-39-45-21-17-43-19-23-47-41(57)51-29-38(16-8-10-26-54-32-36-13-5-2-6-14-36)30-52(34-51)42(58)48-24-20-44-18-22-46-40(56)50-28-37(27-49(39)33-50)15-7-9-25-53-31-35-11-3-1-4-12-35/h1-6,11-14,37-38,43-44H,7-10,15-34H2,(H,45,55)(H,46,56)(H,47,57)(H,48,58).
What are the key properties of 13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione?
13,27-bis(4-phenylmethoxybutyl)-1,3,6,9,11,15,17,20,23,25-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione has a molecular weight of 871.33 g/mol, XLogP of 3.83, 14 rotatable bonds, 6 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-decazatricyclo[23.3.1.111,15]triacontane-2,10,16,24-tetrathione is sourced from PubChem (CID 10865823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).