ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate

C57H92N2O2 — CID 59514877

IUPACethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCc1cccc(-c2cc(C(=O)OCC)cc(-c3cc(CCCCCCCCCCCCCCCCCCC)ccn3)n2)c1
InChIInChI=1S/C57H92N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-39-43-52(46-50)54-48-53(57(60)61-6-3)49-56(59-54)55-47-51(44-45-58-55)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39,42-49H,4-38,40-41H2,1-3H3
InChIKeyULCMTPOFYZRFLX-UHFFFAOYSA-N
MW837.38 g/mol
LogP18.38
Rot. Bonds40

About ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate

ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 59514877) has the molecular formula C57H92N2O2 and a molecular weight of 837.38 g/mol. Its IUPAC name is ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID59514877
Molecular FormulaC57H92N2O2
Molecular Weight837.38 g/mol
Exact Mass836.72
IUPAC Nameethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCc1cccc(-c2cc(C(=O)OCC)cc(-c3cc(CCCCCCCCCCCCCCCCCCC)ccn3)n2)c1
InChIInChI=1S/C57H92N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-39-43-52(46-50)54-48-53(57(60)61-6-3)49-56(59-54)55-47-51(44-45-58-55)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39,42-49H,4-38,40-41H2,1-3H3
InChIKeyULCMTPOFYZRFLX-UHFFFAOYSA-N
XLogP18.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.38
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
CID 145155892
carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate
CID 159334610
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate (CID 59514877) is ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate is CCCCCCCCCCCCCCCCCCCc1cccc(-c2cc(C(=O)OCC)cc(-c3cc(CCCCCCCCCCCCCCCCCCC)ccn3)n2)c1.
What is the InChIKey of ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is ULCMTPOFYZRFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H92N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-39-43-52(46-50)54-48-53(57(60)61-6-3)49-56(59-54)55-47-51(44-45-58-55)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39,42-49H,4-38,40-41H2,1-3H3.
What are the key properties of ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate?
ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 837.38 g/mol, XLogP of 18.38, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 59514877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).