7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C35H58S2 — CID 175711728

IUPAC7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC1c2ccsc2-c2sccc21
InChIInChI=1S/C35H58S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-32-27-29-36-34(32)35-33(31)28-30-37-35/h27-31H,2-26H2,1H3
InChIKeyNEMCZJPWHMJVAT-UHFFFAOYSA-N
MW542.98 g/mol
LogP13.69
Rot. Bonds25

About 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 175711728) has the molecular formula C35H58S2 and a molecular weight of 542.98 g/mol. Its IUPAC name is 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID175711728
Molecular FormulaC35H58S2
Molecular Weight542.98 g/mol
Exact Mass542.40
IUPAC Name7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC1c2ccsc2-c2sccc21
InChIInChI=1S/C35H58S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-32-27-29-36-34(32)35-33(31)28-30-37-35/h27-31H,2-26H2,1H3
InChIKeyNEMCZJPWHMJVAT-UHFFFAOYSA-N
XLogP13.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 175711728) is 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCCCCCCCCCCCCCCCCCCCC1c2ccsc2-c2sccc21.
What is the InChIKey of 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is NEMCZJPWHMJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-32-27-29-36-34(32)35-33(31)28-30-37-35/h27-31H,2-26H2,1H3.
What are the key properties of 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 542.98 g/mol, XLogP of 13.69, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexacosyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 175711728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).