3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

C23H16S3 — CID 633631

IUPAC3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=C(c2ccccc2)SS2=C1C(c1ccccc1)=C(c1ccccc1)S2
InChIInChI=1S/C23H16S3/c1-4-10-17(11-5-1)20-16-21-22(18-12-6-2-7-13-18)23(25-26(21)24-20)19-14-8-3-9-15-19/h1-16H
InChIKeyLEKKUXBSJQYDRF-UHFFFAOYSA-N
MW388.58 g/mol
LogP7.36
Rot. Bonds3

About 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 633631) has the molecular formula C23H16S3 and a molecular weight of 388.58 g/mol. Its IUPAC name is 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID633631
Molecular FormulaC23H16S3
Molecular Weight388.58 g/mol
Exact Mass388.04
IUPAC Name3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=C(c2ccccc2)SS2=C1C(c1ccccc1)=C(c1ccccc1)S2
InChIInChI=1S/C23H16S3/c1-4-10-17(11-5-1)20-16-21-22(18-12-6-2-7-13-18)23(25-26(21)24-20)19-14-8-3-9-15-19/h1-16H
InChIKeyLEKKUXBSJQYDRF-UHFFFAOYSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 633631) is 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is C1=C(c2ccccc2)SS2=C1C(c1ccccc1)=C(c1ccccc1)S2.
What is the InChIKey of 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is LEKKUXBSJQYDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16S3/c1-4-10-17(11-5-1)20-16-21-22(18-12-6-2-7-13-18)23(25-26(21)24-20)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 388.58 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-triphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 633631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).