2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile

C52H42N4 — CID 154730336

IUPAC2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C=C(C#N)c3ccc(C(C#N)=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H42N4/c1-37-5-21-47(22-6-37)55(48-23-7-38(2)8-24-48)51-29-13-41(14-30-51)33-45(35-53)43-17-19-44(20-18-43)46(36-54)34-42-15-31-52(32-16-42)56(49-25-9-39(3)10-26-49)50-27-11-40(4)12-28-50/h5-34H,1-4H3
InChIKeyAPGUDAMADYJMNC-UHFFFAOYSA-N
MW722.94 g/mol
LogP13.99
Rot. Bonds10

About 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile

2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile (PubChem CID 154730336) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
PubChem CID154730336
Molecular FormulaC52H42N4
Molecular Weight722.94 g/mol
Exact Mass722.34
IUPAC Name2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C=C(C#N)c3ccc(C(C#N)=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H42N4/c1-37-5-21-47(22-6-37)55(48-23-7-38(2)8-24-48)51-29-13-41(14-30-51)33-45(35-53)43-17-19-44(20-18-43)46(36-54)34-42-15-31-52(32-16-42)56(49-25-9-39(3)10-26-49)50-27-11-40(4)12-28-50/h5-34H,1-4H3
InChIKeyAPGUDAMADYJMNC-UHFFFAOYSA-N
XLogP13.99
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
(Z)-2-(4-naphthalen-2-ylphenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 102262269
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
CID 139204005
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile (CID 154730336) is 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=C(C#N)c3ccc(C(C#N)=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
The InChIKey is APGUDAMADYJMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-37-5-21-47(22-6-37)55(48-23-7-38(2)8-24-48)51-29-13-41(14-30-51)33-45(35-53)43-17-19-44(20-18-43)46(36-54)34-42-15-31-52(32-16-42)56(49-25-9-39(3)10-26-49)50-27-11-40(4)12-28-50/h5-34H,1-4H3.
What are the key properties of 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile has a molecular weight of 722.94 g/mol, XLogP of 13.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 154730336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).