(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile

C39H31N3OS2 — CID 144600409

IUPAC(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCOc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(/C)C#N)s3)cc2)c2ccc(/C=C/c3ccc(/C=C(/C)C#N)s3)cc2)cc1
InChIInChI=1S/C39H31N3OS2/c1-28(26-40)24-38-22-20-36(44-38)18-8-30-4-10-32(11-5-30)42(34-14-16-35(43-3)17-15-34)33-12-6-31(7-13-33)9-19-37-21-23-39(45-37)25-29(2)27-41/h4-25H,1-3H3/b18-8+,19-9+,28-24-,29-25-
InChIKeyOQHHAEPDVSUWAD-KKXZMMBHSA-N
MW621.83 g/mol
LogP11.48
Rot. Bonds10

About (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 144600409) has the molecular formula C39H31N3OS2 and a molecular weight of 621.83 g/mol. Its IUPAC name is (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID144600409
Molecular FormulaC39H31N3OS2
Molecular Weight621.83 g/mol
Exact Mass621.19
IUPAC Name(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCOc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(/C)C#N)s3)cc2)c2ccc(/C=C/c3ccc(/C=C(/C)C#N)s3)cc2)cc1
InChIInChI=1S/C39H31N3OS2/c1-28(26-40)24-38-22-20-36(44-38)18-8-30-4-10-32(11-5-30)42(34-14-16-35(43-3)17-15-34)33-12-6-31(7-13-33)9-19-37-21-23-39(45-37)25-29(2)27-41/h4-25H,1-3H3/b18-8+,19-9+,28-24-,29-25-
InChIKeyOQHHAEPDVSUWAD-KKXZMMBHSA-N
XLogP11.48
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 137477240
(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349811
N,N-bis(4-methoxyphenyl)-4-[2-[2,4,5-tris[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 155888504
(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 102369506
(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 177385362
(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile
CID 144684328
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 88874024
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 144600409) is (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile is COc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(/C)C#N)s3)cc2)c2ccc(/C=C/c3ccc(/C=C(/C)C#N)s3)cc2)cc1.
What is the InChIKey of (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is OQHHAEPDVSUWAD-KKXZMMBHSA-N. The full InChI is InChI=1S/C39H31N3OS2/c1-28(26-40)24-38-22-20-36(44-38)18-8-30-4-10-32(11-5-30)42(34-14-16-35(43-3)17-15-34)33-12-6-31(7-13-33)9-19-37-21-23-39(45-37)25-29(2)27-41/h4-25H,1-3H3/b18-8+,19-9+,28-24-,29-25-.
What are the key properties of (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 621.83 g/mol, XLogP of 11.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144600409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).