2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C29H25N3O — CID 139882953

IUPAC2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCCN(CC)c1c2ccccc2c(C=CC2=CC(=C(C#N)C#N)C=C(C)O2)c2ccccc12
InChIInChI=1S/C29H25N3O/c1-4-32(5-2)29-27-12-8-6-10-24(27)26(25-11-7-9-13-28(25)29)15-14-23-17-21(16-20(3)33-23)22(18-30)19-31/h6-17H,4-5H2,1-3H3
InChIKeyDNBUBKDXYLPQIZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP7.01
Rot. Bonds5

About 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 139882953) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID139882953
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCCN(CC)c1c2ccccc2c(C=CC2=CC(=C(C#N)C#N)C=C(C)O2)c2ccccc12
InChIInChI=1S/C29H25N3O/c1-4-32(5-2)29-27-12-8-6-10-24(27)26(25-11-7-9-13-28(25)29)15-14-23-17-21(16-20(3)33-23)22(18-30)19-31/h6-17H,4-5H2,1-3H3
InChIKeyDNBUBKDXYLPQIZ-UHFFFAOYSA-N
XLogP7.01
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 57.01
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
CID 101488664
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 101491322
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 91744793
2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 138500579
2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid
CID 132991852
9-N,9-N,10-N,10-N-tetraethylanthracene-9,10-diamine
CID 14265487
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 139882953) is 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CCN(CC)c1c2ccccc2c(C=CC2=CC(=C(C#N)C#N)C=C(C)O2)c2ccccc12.
What is the InChIKey of 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is DNBUBKDXYLPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-4-32(5-2)29-27-12-8-6-10-24(27)26(25-11-7-9-13-28(25)29)15-14-23-17-21(16-20(3)33-23)22(18-30)19-31/h6-17H,4-5H2,1-3H3.
What are the key properties of 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 431.54 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 139882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).