4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole

C22H14S4 — CID 71445393

IUPAC4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole
SMILESC1=CSC(=C2SC=C(C=Cc3c4ccccc4cc4ccccc34)S2)S1
InChIInChI=1S/C22H14S4/c1-3-7-18-15(5-1)13-16-6-2-4-8-19(16)20(18)10-9-17-14-25-22(26-17)21-23-11-12-24-21/h1-14H
InChIKeyJHQWSQZQZOIAGT-UHFFFAOYSA-N
MW406.62 g/mol
LogP8.41
Rot. Bonds2

About 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole

4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole (PubChem CID 71445393) has the molecular formula C22H14S4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole.

Molecular Properties

Compound Name4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole
PubChem CID71445393
Molecular FormulaC22H14S4
Molecular Weight406.62 g/mol
Exact Mass406.00
IUPAC Name4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole
SMILESC1=CSC(=C2SC=C(C=Cc3c4ccccc4cc4ccccc34)S2)S1
InChIInChI=1S/C22H14S4/c1-3-7-18-15(5-1)13-16-6-2-4-8-19(16)20(18)10-9-17-14-25-22(26-17)21-23-11-12-24-21/h1-14H
InChIKeyJHQWSQZQZOIAGT-UHFFFAOYSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
The IUPAC name of 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole (CID 71445393) is 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole.
What is the SMILES notation for 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
The canonical SMILES for 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole is C1=CSC(=C2SC=C(C=Cc3c4ccccc4cc4ccccc34)S2)S1.
What is the InChIKey of 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
The InChIKey is JHQWSQZQZOIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S4/c1-3-7-18-15(5-1)13-16-6-2-4-8-19(16)20(18)10-9-17-14-25-22(26-17)21-23-11-12-24-21/h1-14H.
What are the key properties of 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole has a molecular weight of 406.62 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anthracen-9-ylethenyl)-2-(1,3-dithiol-2-ylidene)-1,3-dithiole is sourced from PubChem (CID 71445393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).