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

C52H42N4O3 — CID 88874024

IUPAC2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)O3)cc2)cc1
InChIInChI=1S/C52H42N4O3/c1-37-5-15-43(16-6-37)55(47-23-29-49(57-3)30-24-47)45-19-9-39(10-20-45)13-27-51-33-41(42(35-53)36-54)34-52(59-51)28-14-40-11-21-46(22-12-40)56(44-17-7-38(2)8-18-44)48-25-31-50(58-4)32-26-48/h5-34H,1-4H3/b27-13+,28-14+
InChIKeyLHSNCTSBTAMGQI-OCHFTUDZSA-N
MW770.93 g/mol
LogP13.13
Rot. Bonds12

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

2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 88874024) has the molecular formula C52H42N4O3 and a molecular weight of 770.93 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID88874024
Molecular FormulaC52H42N4O3
Molecular Weight770.93 g/mol
Exact Mass770.33
IUPAC Name2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)O3)cc2)cc1
InChIInChI=1S/C52H42N4O3/c1-37-5-15-43(16-6-37)55(47-23-29-49(57-3)30-24-47)45-19-9-39(10-20-45)13-27-51-33-41(42(35-53)36-54)34-52(59-51)28-14-40-11-21-46(22-12-40)56(44-17-7-38(2)8-18-44)48-25-31-50(58-4)32-26-48/h5-34H,1-4H3/b27-13+,28-14+
InChIKeyLHSNCTSBTAMGQI-OCHFTUDZSA-N
XLogP13.13
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 513.13
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-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 162250897
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 90194284
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829
N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59905387
N-[4-[2-[4-[2-[4-(N-(2,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,4-dimethyl-N-(4-methylphenyl)aniline
CID 58177550
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 88874024) is 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is COc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)O3)cc2)cc1.
What is the InChIKey of 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is LHSNCTSBTAMGQI-OCHFTUDZSA-N. The full InChI is InChI=1S/C52H42N4O3/c1-37-5-15-43(16-6-37)55(47-23-29-49(57-3)30-24-47)45-19-9-39(10-20-45)13-27-51-33-41(42(35-53)36-54)34-52(59-51)28-14-40-11-21-46(22-12-40)56(44-17-7-38(2)8-18-44)48-25-31-50(58-4)32-26-48/h5-34H,1-4H3/b27-13+,28-14+.
What are the key properties of 2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 770.93 g/mol, XLogP of 13.13, 12 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-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 88874024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).