2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile

C56H38N4O — CID 11961177

IUPAC2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)OC(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)=C1
InChIInChI=1S/C56H38N4O/c57-39-44(40-58)43-37-49(33-29-41-31-35-55(53-27-15-13-25-51(41)53)59(45-17-5-1-6-18-45)46-19-7-2-8-20-46)61-50(38-43)34-30-42-32-36-56(54-28-16-14-26-52(42)54)60(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-38H/b33-29+,34-30+
InChIKeyDKDLCHUIBMJRFO-BNRZXNFUSA-N
MW782.95 g/mol
LogP14.80
Rot. Bonds10

About 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 11961177) has the molecular formula C56H38N4O and a molecular weight of 782.95 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID11961177
Molecular FormulaC56H38N4O
Molecular Weight782.95 g/mol
Exact Mass782.30
IUPAC Name2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)OC(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)=C1
InChIInChI=1S/C56H38N4O/c57-39-44(40-58)43-37-49(33-29-41-31-35-55(53-27-15-13-25-51(41)53)59(45-17-5-1-6-18-45)46-19-7-2-8-20-46)61-50(38-43)34-30-42-32-36-56(54-28-16-14-26-52(42)54)60(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-38H/b33-29+,34-30+
InChIKeyDKDLCHUIBMJRFO-BNRZXNFUSA-N
XLogP14.80
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]naphthalen-1-amine
CID 59412956
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
N,N-diphenyl-4-[4-[4-(N-phenylanilino)naphthalen-1-yl]buta-1,3-dienyl]naphthalen-1-amine
CID 58898602
4-(2-naphthalen-1-ylethenyl)-N,N-diphenylnaphthalen-1-amine
CID 76823036
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-amine
CID 59412951
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
CID 44602789

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 11961177) is 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)OC(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is DKDLCHUIBMJRFO-BNRZXNFUSA-N. The full InChI is InChI=1S/C56H38N4O/c57-39-44(40-58)43-37-49(33-29-41-31-35-55(53-27-15-13-25-51(41)53)59(45-17-5-1-6-18-45)46-19-7-2-8-20-46)61-50(38-43)34-30-42-32-36-56(54-28-16-14-26-52(42)54)60(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-38H/b33-29+,34-30+.
What are the key properties of 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 782.95 g/mol, XLogP of 14.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 11961177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).