[1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane

C35H34Br2S2Si2 — CID 158624840

IUPAC[1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane
SMILESC.C[Si](C)(C)C#Cc1cc2cc(C#C[Si](C)(C)C)c(Br)cc2cc1Br.c1cc2cc3cc4ccsc4cc3cc2s1
InChIInChI=1S/C20H22Br2Si2.C14H8S2.CH4/c1-23(2,3)9-7-15-11-17-12-16(8-10-24(4,5)6)20(22)14-18(17)13-19(15)21;1-3-15-13-7-12-8-14-10(2-4-16-14)6-11(12)5-9(1)13;/h11-14H,1-6H3;1-8H;1H4
InChIKeyHYLORVLCMCBSRG-UHFFFAOYSA-N
MW734.77 g/mol
LogP12.73
Rot. Bonds

About [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane

[1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane (PubChem CID 158624840) has the molecular formula C35H34Br2S2Si2 and a molecular weight of 734.77 g/mol. Its IUPAC name is [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane.

Molecular Properties

Compound Name[1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane
PubChem CID158624840
Molecular FormulaC35H34Br2S2Si2
Molecular Weight734.77 g/mol
Exact Mass732.00
IUPAC Name[1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane
SMILESC.C[Si](C)(C)C#Cc1cc2cc(C#C[Si](C)(C)C)c(Br)cc2cc1Br.c1cc2cc3cc4ccsc4cc3cc2s1
InChIInChI=1S/C20H22Br2Si2.C14H8S2.CH4/c1-23(2,3)9-7-15-11-17-12-16(8-10-24(4,5)6)20(22)14-18(17)13-19(15)21;1-3-15-13-7-12-8-14-10(2-4-16-14)6-11(12)5-9(1)13;/h11-14H,1-6H3;1-8H;1H4
InChIKeyHYLORVLCMCBSRG-UHFFFAOYSA-N
XLogP12.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane?
The IUPAC name of [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane (CID 158624840) is [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane.
What is the SMILES notation for [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane?
The canonical SMILES for [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane is C.C[Si](C)(C)C#Cc1cc2cc(C#C[Si](C)(C)C)c(Br)cc2cc1Br.c1cc2cc3cc4ccsc4cc3cc2s1.
What is the InChIKey of [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane?
The InChIKey is HYLORVLCMCBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2Si2.C14H8S2.CH4/c1-23(2,3)9-7-15-11-17-12-16(8-10-24(4,5)6)20(22)14-18(17)13-19(15)21;1-3-15-13-7-12-8-14-10(2-4-16-14)6-11(12)5-9(1)13;/h11-14H,1-6H3;1-8H;1H4.
What are the key properties of [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane?
[1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane has a molecular weight of 734.77 g/mol, XLogP of 12.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[5,6-f][1]benzothiole;2-[3,6-dibromo-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane;methane is sourced from PubChem (CID 158624840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).