2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole

C20H10I2S4 — CID 102311862

IUPAC2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole
SMILESIc1ccc2c(=C3SC=CS3)c3cc(I)ccc3c(=C3SC=CS3)c2c1
InChIInChI=1S/C20H10I2S4/c21-11-1-3-13-15(9-11)18(20-25-7-8-26-20)14-4-2-12(22)10-16(14)17(13)19-23-5-6-24-19/h1-10H
InChIKeyRGJMLNOCKVVMPM-UHFFFAOYSA-N
MW632.38 g/mol
LogP7.24
Rot. Bonds

About 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole

2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole (PubChem CID 102311862) has the molecular formula C20H10I2S4 and a molecular weight of 632.38 g/mol. Its IUPAC name is 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole.

Molecular Properties

Compound Name2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole
PubChem CID102311862
Molecular FormulaC20H10I2S4
Molecular Weight632.38 g/mol
Exact Mass631.78
IUPAC Name2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole
SMILESIc1ccc2c(=C3SC=CS3)c3cc(I)ccc3c(=C3SC=CS3)c2c1
InChIInChI=1S/C20H10I2S4/c21-11-1-3-13-15(9-11)18(20-25-7-8-26-20)14-4-2-12(22)10-16(14)17(13)19-23-5-6-24-19/h1-10H
InChIKeyRGJMLNOCKVVMPM-UHFFFAOYSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.38
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole?
The IUPAC name of 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole (CID 102311862) is 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole.
What is the SMILES notation for 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole?
The canonical SMILES for 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole is Ic1ccc2c(=C3SC=CS3)c3cc(I)ccc3c(=C3SC=CS3)c2c1.
What is the InChIKey of 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole?
The InChIKey is RGJMLNOCKVVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10I2S4/c21-11-1-3-13-15(9-11)18(20-25-7-8-26-20)14-4-2-12(22)10-16(14)17(13)19-23-5-6-24-19/h1-10H.
What are the key properties of 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole?
2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole has a molecular weight of 632.38 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(1,3-dithiol-2-ylidene)-2,6-diiodoanthracen-9-ylidene]-1,3-dithiole is sourced from PubChem (CID 102311862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).