2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate

C38H30NO2+ — CID 3799304

IUPAC2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
SMILESO=C(OCCc1ccccc1)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C38H30NO2/c40-38(41-26-25-29-13-5-1-6-14-29)33-21-23-35(24-22-33)39-36(31-17-9-3-10-18-31)27-34(30-15-7-2-8-16-30)28-37(39)32-19-11-4-12-20-32/h1-24,27-28H,25-26H2/q+1
InChIKeyWHPZAKRNCMARSA-UHFFFAOYSA-N
MW532.66 g/mol
LogP8.36
Rot. Bonds8

About 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate

2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate (PubChem CID 3799304) has the molecular formula C38H30NO2+ and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
PubChem CID3799304
Molecular FormulaC38H30NO2+
Molecular Weight532.66 g/mol
Exact Mass532.23
IUPAC Name2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate
SMILESO=C(OCCc1ccccc1)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C38H30NO2/c40-38(41-26-25-29-13-5-1-6-14-29)33-21-23-35(24-22-33)39-36(31-17-9-3-10-18-31)27-34(30-15-7-2-8-16-30)28-37(39)32-19-11-4-12-20-32/h1-24,27-28H,25-26H2/q+1
InChIKeyWHPZAKRNCMARSA-UHFFFAOYSA-N
XLogP8.36
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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bis(2-phenylethyl) pyridine-2,4-dicarboxylate
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2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
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3-phenylpropyl 4-chlorobenzoate
CID 576426
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CID 122206706

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
The IUPAC name of 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate (CID 3799304) is 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
The canonical SMILES for 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate is O=C(OCCc1ccccc1)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
The InChIKey is WHPZAKRNCMARSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30NO2/c40-38(41-26-25-29-13-5-1-6-14-29)33-21-23-35(24-22-33)39-36(31-17-9-3-10-18-31)27-34(30-15-7-2-8-16-30)28-37(39)32-19-11-4-12-20-32/h1-24,27-28H,25-26H2/q+1.
What are the key properties of 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate?
2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate has a molecular weight of 532.66 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate is sourced from PubChem (CID 3799304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).