2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate

C39H34N2O4Si — CID 10908300

IUPAC2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate
SMILESC#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)OCC[Si](C)(C)C)cc3)c3ccc(C(=O)c4ccc(C#C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C39H34N2O4Si/c1-6-26-8-12-29(13-9-26)37(42)34-22-20-32(40-34)36(28-16-18-31(19-17-28)39(44)45-24-25-46(3,4)5)33-21-23-35(41-33)38(43)30-14-10-27(7-2)11-15-30/h1-2,8-23,36,40-41H,24-25H2,3-5H3
InChIKeyOELZVIIDSZXVSA-UHFFFAOYSA-N
MW622.80 g/mol
LogP7.44
Rot. Bonds11

About 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate

2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate (PubChem CID 10908300) has the molecular formula C39H34N2O4Si and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate
PubChem CID10908300
Molecular FormulaC39H34N2O4Si
Molecular Weight622.80 g/mol
Exact Mass622.23
IUPAC Name2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate
SMILESC#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)OCC[Si](C)(C)C)cc3)c3ccc(C(=O)c4ccc(C#C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C39H34N2O4Si/c1-6-26-8-12-29(13-9-26)37(42)34-22-20-32(40-34)36(28-16-18-31(19-17-28)39(44)45-24-25-46(3,4)5)33-21-23-35(41-33)38(43)30-14-10-27(7-2)11-15-30/h1-2,8-23,36,40-41H,24-25H2,3-5H3
InChIKeyOELZVIIDSZXVSA-UHFFFAOYSA-N
XLogP7.44
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
CID 10579447
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
butyl 4-ethynylbenzoate
CID 57247768
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 10624502
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
2-trimethylsilylethyl 4-[(5-bromo-1H-pyrrol-2-yl)-[5-[(4-methylphenyl)-[5-[(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]benzoate
CID 11072648
(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol
CID 161426049
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate?
The IUPAC name of 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate (CID 10908300) is 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate?
The canonical SMILES for 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate is C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)OCC[Si](C)(C)C)cc3)c3ccc(C(=O)c4ccc(C#C)cc4)[nH]3)[nH]2)cc1.
What is the InChIKey of 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate?
The InChIKey is OELZVIIDSZXVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O4Si/c1-6-26-8-12-29(13-9-26)37(42)34-22-20-32(40-34)36(28-16-18-31(19-17-28)39(44)45-24-25-46(3,4)5)33-21-23-35(41-33)38(43)30-14-10-27(7-2)11-15-30/h1-2,8-23,36,40-41H,24-25H2,3-5H3.
What are the key properties of 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate?
2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate has a molecular weight of 622.80 g/mol, XLogP of 7.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate is sourced from PubChem (CID 10908300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).