6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate

C40H50N2O2 — CID 161306383

IUPAC6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
SMILESCCN(CC)c1ccc(C(=C2C=C/C(=N\CCCCCCOC(=O)C(C)(C)CC)c3ccccc32)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H50N2O2/c1-7-40(5,6)39(43)44-29-15-11-10-14-28-41-37-27-26-36(34-16-12-13-17-35(34)37)38(31-20-18-30(4)19-21-31)32-22-24-33(25-23-32)42(8-2)9-3/h12-13,16-27H,7-11,14-15,28-29H2,1-6H3/b38-36?,41-37+
InChIKeyUPVIFSPQQQGONF-JLUFAVGLSA-N
MW590.85 g/mol
LogP9.70
Rot. Bonds14

About 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate

6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate (PubChem CID 161306383) has the molecular formula C40H50N2O2 and a molecular weight of 590.85 g/mol. Its IUPAC name is 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
PubChem CID161306383
Molecular FormulaC40H50N2O2
Molecular Weight590.85 g/mol
Exact Mass590.39
IUPAC Name6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
SMILESCCN(CC)c1ccc(C(=C2C=C/C(=N\CCCCCCOC(=O)C(C)(C)CC)c3ccccc32)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H50N2O2/c1-7-40(5,6)39(43)44-29-15-11-10-14-28-41-37-27-26-36(34-16-12-13-17-35(34)37)38(31-20-18-30(4)19-21-31)32-22-24-33(25-23-32)42(8-2)9-3/h12-13,16-27H,7-11,14-15,28-29H2,1-6H3/b38-36?,41-37+
InChIKeyUPVIFSPQQQGONF-JLUFAVGLSA-N
XLogP9.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
4-[[4-(4-ethenylphenyl)iminonaphthalen-1-ylidene]-(4-methylphenyl)methyl]-N,N-diethylaniline
CID 159806073
5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate
CID 122434063
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
CID 170854156
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[4-[[4-[[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]amino]naphthalen-1-yl]-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 132570805
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2,2-dimethylbutanoate
CID 59940538

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate?
The IUPAC name of 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate (CID 161306383) is 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate is CCN(CC)c1ccc(C(=C2C=C/C(=N\CCCCCCOC(=O)C(C)(C)CC)c3ccccc32)c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate?
The InChIKey is UPVIFSPQQQGONF-JLUFAVGLSA-N. The full InChI is InChI=1S/C40H50N2O2/c1-7-40(5,6)39(43)44-29-15-11-10-14-28-41-37-27-26-36(34-16-12-13-17-35(34)37)38(31-20-18-30(4)19-21-31)32-22-24-33(25-23-32)42(8-2)9-3/h12-13,16-27H,7-11,14-15,28-29H2,1-6H3/b38-36?,41-37+.
What are the key properties of 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate?
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate has a molecular weight of 590.85 g/mol, XLogP of 9.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161306383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).