2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide

C28H24O8S2 — CID 11006163

IUPAC2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide
SMILESO=S1(=O)CC#CCOc2ccccc2OCC#CCS(=O)(=O)CC#CCOc2ccccc2OCC#CC1
InChIInChI=1S/C28H24O8S2/c29-37(30)21-9-5-17-33-25-13-1-2-14-26(25)34-18-6-10-22-38(31,32)24-12-8-20-36-28-16-4-3-15-27(28)35-19-7-11-23-37/h1-4,13-16H,17-24H2
InChIKeyIRZZGJFVNMPKQL-UHFFFAOYSA-N
MW552.63 g/mol
LogP1.76
Rot. Bonds

About 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide

2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide (PubChem CID 11006163) has the molecular formula C28H24O8S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide.

Molecular Properties

Compound Name2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide
PubChem CID11006163
Molecular FormulaC28H24O8S2
Molecular Weight552.63 g/mol
Exact Mass552.09
IUPAC Name2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide
SMILESO=S1(=O)CC#CCOc2ccccc2OCC#CCS(=O)(=O)CC#CCOc2ccccc2OCC#CC1
InChIInChI=1S/C28H24O8S2/c29-37(30)21-9-5-17-33-25-13-1-2-14-26(25)34-18-6-10-22-38(31,32)24-12-8-20-36-28-16-4-3-15-27(28)35-19-7-11-23-37/h1-4,13-16H,17-24H2
InChIKeyIRZZGJFVNMPKQL-UHFFFAOYSA-N
XLogP1.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide 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 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide?
The IUPAC name of 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide (CID 11006163) is 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide.
What is the SMILES notation for 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide?
The canonical SMILES for 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide is O=S1(=O)CC#CCOc2ccccc2OCC#CCS(=O)(=O)CC#CCOc2ccccc2OCC#CC1.
What is the InChIKey of 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide?
The InChIKey is IRZZGJFVNMPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8S2/c29-37(30)21-9-5-17-33-25-13-1-2-14-26(25)34-18-6-10-22-38(31,32)24-12-8-20-36-28-16-4-3-15-27(28)35-19-7-11-23-37/h1-4,13-16H,17-24H2.
What are the key properties of 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide?
2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide has a molecular weight of 552.63 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide is sourced from PubChem (CID 11006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).