2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile

C46H36N6O — CID 11961079

IUPAC2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCn1c(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)n3C)O2)ccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H36N6O/c1-49-37(25-29-45(49)51(39-15-7-3-8-16-39)40-17-9-4-10-18-40)23-27-43-31-35(36(33-47)34-48)32-44(53-43)28-24-38-26-30-46(50(38)2)52(41-19-11-5-12-20-41)42-21-13-6-14-22-42/h3-32H,1-2H3/b27-23+,28-24+
InChIKeyDWSVKBZAJYUSLZ-LMCGJEQXSA-N
MW688.84 g/mol
LogP11.17
Rot. Bonds10

About 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 11961079) has the molecular formula C46H36N6O and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID11961079
Molecular FormulaC46H36N6O
Molecular Weight688.84 g/mol
Exact Mass688.30
IUPAC Name2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCn1c(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)n3C)O2)ccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H36N6O/c1-49-37(25-29-45(49)51(39-15-7-3-8-16-39)40-17-9-4-10-18-40)23-27-43-31-35(36(33-47)34-48)32-44(53-43)28-24-38-26-30-46(50(38)2)52(41-19-11-5-12-20-41)42-21-13-6-14-22-42/h3-32H,1-2H3/b27-23+,28-24+
InChIKeyDWSVKBZAJYUSLZ-LMCGJEQXSA-N
XLogP11.17
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
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2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 88874024
2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
CID 101087476
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
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-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 138500558
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-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile
CID 163763126
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 11961079) is 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile is Cn1c(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)n3C)O2)ccc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is DWSVKBZAJYUSLZ-LMCGJEQXSA-N. The full InChI is InChI=1S/C46H36N6O/c1-49-37(25-29-45(49)51(39-15-7-3-8-16-39)40-17-9-4-10-18-40)23-27-43-31-35(36(33-47)34-48)32-44(53-43)28-24-38-26-30-46(50(38)2)52(41-19-11-5-12-20-41)42-21-13-6-14-22-42/h3-32H,1-2H3/b27-23+,28-24+.
What are the key properties of 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 688.84 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 11961079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).