2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane

C26H30S2Si2 — CID 71486365

IUPAC2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane
SMILESCSc1cc2cc3cc(C#C[Si](C)(C)C)c(SC)cc3cc2cc1C#C[Si](C)(C)C
InChIInChI=1S/C26H30S2Si2/c1-27-25-17-23-15-22-14-20(10-12-30(6,7)8)26(28-2)18-24(22)16-21(23)13-19(25)9-11-29(3,4)5/h13-18H,1-8H3
InChIKeyITFCJESPPZSLQU-UHFFFAOYSA-N
MW462.83 g/mol
LogP7.89
Rot. Bonds2

About 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane

2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane (PubChem CID 71486365) has the molecular formula C26H30S2Si2 and a molecular weight of 462.83 g/mol. Its IUPAC name is 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane
PubChem CID71486365
Molecular FormulaC26H30S2Si2
Molecular Weight462.83 g/mol
Exact Mass462.13
IUPAC Name2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane
SMILESCSc1cc2cc3cc(C#C[Si](C)(C)C)c(SC)cc3cc2cc1C#C[Si](C)(C)C
InChIInChI=1S/C26H30S2Si2/c1-27-25-17-23-15-22-14-20(10-12-30(6,7)8)26(28-2)18-24(22)16-21(23)13-19(25)9-11-29(3,4)5/h13-18H,1-8H3
InChIKeyITFCJESPPZSLQU-UHFFFAOYSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Bis(trimethylsilyl)[1,1'-binaphthalene]-2,2'-dithiol
CID 11319972
9-Butylthiophenantrene
CID 10539724
9-(Methylthio)phenanthrene
CID 10987905
2-Methylsulfanyl-1-(2-methylsulfanylnaphthalen-1-yl)naphthalene
CID 11814361
9-(Ethylthio)phenanthrene
CID 12755670
Trimethyl-[2-[12-(2-trimethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]silane
CID 57660337
9-(Dodecylthio)phenanthrene
CID 58825799
(E)-1,2-Bis(3-(methylthio)naphthalen-2-yl)ethene
CID 68691173
trans-1,2-Bis(3-methylthio-2-anthracen-yl)ethene
CID 87597507
2-Methylsulfanyl-3-[2-(3-methylsulfanylanthracen-2-yl)ethenyl]anthracene
CID 91354525
Trimethyl-[2-(3-methylsulfanylnaphthalen-2-yl)ethynyl]silane
CID 102189387
6-(2-Fluorophenyl)-1-methyl-7-methylsulfanylnaphthalene
CID 130214196

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane (CID 71486365) is 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane is CSc1cc2cc3cc(C#C[Si](C)(C)C)c(SC)cc3cc2cc1C#C[Si](C)(C)C.
What is the InChIKey of 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane?
The InChIKey is ITFCJESPPZSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30S2Si2/c1-27-25-17-23-15-22-14-20(10-12-30(6,7)8)26(28-2)18-24(22)16-21(23)13-19(25)9-11-29(3,4)5/h13-18H,1-8H3.
What are the key properties of 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane?
2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane has a molecular weight of 462.83 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-bis(methylsulfanyl)-6-(2-trimethylsilylethynyl)anthracen-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 71486365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).