[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate

C34H34O4Si2 — CID 132522627

IUPAC[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1c(C#C[Si](C)(C)C)cc2ccccc2c1-c1c(OC(C)=O)c(C#C[Si](C)(C)C)cc2ccccc12
InChIInChI=1S/C34H34O4Si2/c1-23(35)37-33-27(17-19-39(3,4)5)21-25-13-9-11-15-29(25)31(33)32-30-16-12-10-14-26(30)22-28(18-20-40(6,7)8)34(32)38-24(2)36/h9-16,21-22H,1-8H3
InChIKeyUQYNVYNTTUPUGO-UHFFFAOYSA-N
MW562.81 g/mol
LogP7.97
Rot. Bonds3

About [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate

[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate (PubChem CID 132522627) has the molecular formula C34H34O4Si2 and a molecular weight of 562.81 g/mol. Its IUPAC name is [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate
PubChem CID132522627
Molecular FormulaC34H34O4Si2
Molecular Weight562.81 g/mol
Exact Mass562.20
IUPAC Name[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1c(C#C[Si](C)(C)C)cc2ccccc2c1-c1c(OC(C)=O)c(C#C[Si](C)(C)C)cc2ccccc12
InChIInChI=1S/C34H34O4Si2/c1-23(35)37-33-27(17-19-39(3,4)5)21-25-13-9-11-15-29(25)31(33)32-30-16-12-10-14-26(30)22-28(18-20-40(6,7)8)34(32)38-24(2)36/h9-16,21-22H,1-8H3
InChIKeyUQYNVYNTTUPUGO-UHFFFAOYSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.81
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[3-(2-trimethylsilylethynyl)pentacen-2-yl]ethynyl]silane
CID 90751559
2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane
CID 66552882
methyl 2-(2-trimethylsilylethynyl)naphthalene-1-carboxylate
CID 66640173
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
trimethyl-[2-[10,13,20-tris(2-trimethylsilylethynyl)-3-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaenyl]ethynyl]silane
CID 102311843
[4-(2-trimethylsilylethynyl)-3-pyridinyl] acetate
CID 175899348
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
trimethyl(2-phenanthren-2-ylethynyl)silane
CID 131953552
[2-[2-[dimethyl(trimethylsilyl)silyl]ethynyl]phenyl] acetate
CID 100978052
(3-sulfanylnaphthalen-1-yl) acetate
CID 152863345
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745

Frequently Asked Questions

What is the IUPAC name of [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate?
The IUPAC name of [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate (CID 132522627) is [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate?
The canonical SMILES for [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate is CC(=O)Oc1c(C#C[Si](C)(C)C)cc2ccccc2c1-c1c(OC(C)=O)c(C#C[Si](C)(C)C)cc2ccccc12.
What is the InChIKey of [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate?
The InChIKey is UQYNVYNTTUPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4Si2/c1-23(35)37-33-27(17-19-39(3,4)5)21-25-13-9-11-15-29(25)31(33)32-30-16-12-10-14-26(30)22-28(18-20-40(6,7)8)34(32)38-24(2)36/h9-16,21-22H,1-8H3.
What are the key properties of [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate?
[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate has a molecular weight of 562.81 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate is sourced from PubChem (CID 132522627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).