4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline

C42H36N6O3 — CID 59913602

IUPAC4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=CC2=CC(=C(c3nnc(-c4ccccc4)o3)c3nnc(-c4ccccc4)o3)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C42H36N6O3/c1-47(2)34-21-15-29(16-22-34)19-25-36-27-33(28-37(49-36)26-20-30-17-23-35(24-18-30)48(3)4)38(41-45-43-39(50-41)31-11-7-5-8-12-31)42-46-44-40(51-42)32-13-9-6-10-14-32/h5-28H,1-4H3
InChIKeyGKRSXMYAYMNYCM-UHFFFAOYSA-N
MW672.79 g/mol
LogP8.95
Rot. Bonds10

About 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline

4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 59913602) has the molecular formula C42H36N6O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID59913602
Molecular FormulaC42H36N6O3
Molecular Weight672.79 g/mol
Exact Mass672.28
IUPAC Name4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=CC2=CC(=C(c3nnc(-c4ccccc4)o3)c3nnc(-c4ccccc4)o3)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C42H36N6O3/c1-47(2)34-21-15-29(16-22-34)19-25-36-27-33(28-37(49-36)26-20-30-17-23-35(24-18-30)48(3)4)38(41-45-43-39(50-41)31-11-7-5-8-12-31)42-46-44-40(51-42)32-13-9-6-10-14-32/h5-28H,1-4H3
InChIKeyGKRSXMYAYMNYCM-UHFFFAOYSA-N
XLogP8.95
TPSA93.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
4-[2-[4-[(E)-2-[4-[(E)-2-[4-[4-[4-(dimethylamino)phenyl]-5-phenyl-1,3-oxazol-2-yl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazol-4-yl]-N,N-dimethylaniline
CID 58939652
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
4-[(Z)-2-chloro-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 8727097
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2-methyl-5-[4-(2-phenylethenyl)phenyl]-1,3,4-oxadiazole
CID 59957450
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 101044631
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline (CID 59913602) is 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=CC2=CC(=C(c3nnc(-c4ccccc4)o3)c3nnc(-c4ccccc4)o3)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1.
What is the InChIKey of 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is GKRSXMYAYMNYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O3/c1-47(2)34-21-15-29(16-22-34)19-25-36-27-33(28-37(49-36)26-20-30-17-23-35(24-18-30)48(3)4)38(41-45-43-39(50-41)31-11-7-5-8-12-31)42-46-44-40(51-42)32-13-9-6-10-14-32/h5-28H,1-4H3.
What are the key properties of 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 672.79 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 59913602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).