(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

C36H29N5+2 — CID 177405596

IUPAC(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
SMILESC[n+]1ccc(/C(C#N)=C/c2ccc(N(c3ccccc3)c3ccc(/C=C(/C#N)c4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H29N5/c1-39-20-16-30(17-21-39)32(26-37)24-28-8-12-35(13-9-28)41(34-6-4-3-5-7-34)36-14-10-29(11-15-36)25-33(27-38)31-18-22-40(2)23-19-31/h3-25H,1-2H3/q+2
InChIKeyVBTHGKSQLRGDCR-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.93
Rot. Bonds7

About (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

(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 (PubChem CID 177405596) has the molecular formula C36H29N5+2 and a molecular weight of 531.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177405596
Molecular FormulaC36H29N5+2
Molecular Weight531.66 g/mol
Exact Mass531.24
IUPAC Name(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
SMILESC[n+]1ccc(/C(C#N)=C/c2ccc(N(c3ccccc3)c3ccc(/C=C(/C#N)c4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H29N5/c1-39-20-16-30(17-21-39)32(26-37)24-28-8-12-35(13-9-28)41(34-6-4-3-5-7-34)36-14-10-29(11-15-36)25-33(27-38)31-18-22-40(2)23-19-31/h3-25H,1-2H3/q+2
InChIKeyVBTHGKSQLRGDCR-UHFFFAOYSA-N
XLogP6.93
TPSA58.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
(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
(Z)-2-(4-naphthalen-2-ylphenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 102262269
(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile
CID 143916414
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
2-[(Z)-1-cyano-2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 163977129
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[n+]1ccc(/C(C#N)=C/c2ccc(N(c3ccccc3)c3ccc(/C=C(/C#N)c4cc[n+](C)cc4)cc3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is VBTHGKSQLRGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5/c1-39-20-16-30(17-21-39)32(26-37)24-28-8-12-35(13-9-28)41(34-6-4-3-5-7-34)36-14-10-29(11-15-36)25-33(27-38)31-18-22-40(2)23-19-31/h3-25H,1-2H3/q+2.
What are the key properties of (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?
(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 has a molecular weight of 531.66 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177405596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).