1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol

C28H30OSi — CID 11774239

IUPAC1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC(C)(C)c1ccccc1C#Cc1c(C(O)C#C[Si](C)(C)C)ccc2ccccc12
InChIInChI=1S/C28H30OSi/c1-28(2,3)26-14-10-8-12-22(26)16-17-24-23-13-9-7-11-21(23)15-18-25(24)27(29)19-20-30(4,5)6/h7-15,18,27,29H,1-6H3
InChIKeyIPQWJFMZTBKPHD-UHFFFAOYSA-N
MW410.63 g/mol
LogP6.45
Rot. Bonds1

About 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol

1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 11774239) has the molecular formula C28H30OSi and a molecular weight of 410.63 g/mol. Its IUPAC name is 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID11774239
Molecular FormulaC28H30OSi
Molecular Weight410.63 g/mol
Exact Mass410.21
IUPAC Name1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC(C)(C)c1ccccc1C#Cc1c(C(O)C#C[Si](C)(C)C)ccc2ccccc12
InChIInChI=1S/C28H30OSi/c1-28(2,3)26-14-10-8-12-22(26)16-17-24-23-13-9-7-11-21(23)15-18-25(24)27(29)19-20-30(4,5)6/h7-15,18,27,29H,1-6H3
InChIKeyIPQWJFMZTBKPHD-UHFFFAOYSA-N
XLogP6.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 11774239) is 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol is CC(C)(C)c1ccccc1C#Cc1c(C(O)C#C[Si](C)(C)C)ccc2ccccc12.
What is the InChIKey of 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is IPQWJFMZTBKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30OSi/c1-28(2,3)26-14-10-8-12-22(26)16-17-24-23-13-9-7-11-21(23)15-18-25(24)27(29)19-20-30(4,5)6/h7-15,18,27,29H,1-6H3.
What are the key properties of 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol?
1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 410.63 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-tert-butylphenyl)ethynyl]naphthalen-2-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 11774239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).