2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate

C60H63N3O2 — CID 59399581

IUPAC2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
SMILESCCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C60H63N3O2/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63/h11-30,32,35-40,42H,10,31,33-34H2,1-9H3
InChIKeyZFDYLPMZBMHILK-UHFFFAOYSA-N
MW858.18 g/mol
LogP15.57
Rot. Bonds11

About 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate

2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate (PubChem CID 59399581) has the molecular formula C60H63N3O2 and a molecular weight of 858.18 g/mol. Its IUPAC name is 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate.

Molecular Properties

Compound Name2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
PubChem CID59399581
Molecular FormulaC60H63N3O2
Molecular Weight858.18 g/mol
Exact Mass857.49
IUPAC Name2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
SMILESCCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C60H63N3O2/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63/h11-30,32,35-40,42H,10,31,33-34H2,1-9H3
InChIKeyZFDYLPMZBMHILK-UHFFFAOYSA-N
XLogP15.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.18
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
The IUPAC name of 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate (CID 59399581) is 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate.
What is the SMILES notation for 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
The canonical SMILES for 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate is CCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cccc(-c2ccccn2)c1.
What is the InChIKey of 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
The InChIKey is ZFDYLPMZBMHILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N3O2/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63/h11-30,32,35-40,42H,10,31,33-34H2,1-9H3.
What are the key properties of 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate has a molecular weight of 858.18 g/mol, XLogP of 15.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate is sourced from PubChem (CID 59399581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).