2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

C48H32Br2N4O — CID 102468803

IUPAC2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)OC(/C=C/c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)=C1
InChIInChI=1S/C48H32Br2N4O/c49-39-17-25-45(26-18-39)53(41-7-3-1-4-8-41)43-21-11-35(12-22-43)15-29-47-31-37(38(33-51)34-52)32-48(55-47)30-16-36-13-23-44(24-14-36)54(42-9-5-2-6-10-42)46-27-19-40(50)20-28-46/h1-32H/b29-15+,30-16+
InChIKeyKCWDWIDSTRFHHP-CMNXJCJSSA-N
MW840.62 g/mol
LogP14.02
Rot. Bonds10

About 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 102468803) has the molecular formula C48H32Br2N4O and a molecular weight of 840.62 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID102468803
Molecular FormulaC48H32Br2N4O
Molecular Weight840.62 g/mol
Exact Mass838.09
IUPAC Name2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)OC(/C=C/c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)=C1
InChIInChI=1S/C48H32Br2N4O/c49-39-17-25-45(26-18-39)53(41-7-3-1-4-8-41)43-21-11-35(12-22-43)15-29-47-31-37(38(33-51)34-52)32-48(55-47)30-16-36-13-23-44(24-14-36)54(42-9-5-2-6-10-42)46-27-19-40(50)20-28-46/h1-32H/b29-15+,30-16+
InChIKeyKCWDWIDSTRFHHP-CMNXJCJSSA-N
XLogP14.02
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.62
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 88874024
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 168873350

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 102468803) is 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)OC(/C=C/c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is KCWDWIDSTRFHHP-CMNXJCJSSA-N. The full InChI is InChI=1S/C48H32Br2N4O/c49-39-17-25-45(26-18-39)53(41-7-3-1-4-8-41)43-21-11-35(12-22-43)15-29-47-31-37(38(33-51)34-52)32-48(55-47)30-16-36-13-23-44(24-14-36)54(42-9-5-2-6-10-42)46-27-19-40(50)20-28-46/h1-32H/b29-15+,30-16+.
What are the key properties of 2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 840.62 g/mol, XLogP of 14.02, 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-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 102468803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).