4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline

C44H49N3O — CID 50936665

IUPAC4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline
SMILESCCCCCCOc1ccc(/C=C/c2nc(-c3ccccc3)c(/C=C/c3ccc(N(CCC)CCC)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C44H49N3O/c1-4-7-8-15-34-48-40-28-22-36(23-29-40)25-31-42-44(38-18-13-10-14-19-38)45-41(43(46-42)37-16-11-9-12-17-37)30-24-35-20-26-39(27-21-35)47(32-5-2)33-6-3/h9-14,16-31H,4-8,15,32-34H2,1-3H3/b30-24+,31-25+
InChIKeyGAPRJNXCVQTHGL-AMLXCYGQSA-N
MW635.90 g/mol
LogP11.74
Rot. Bonds17

About 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline

4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline (PubChem CID 50936665) has the molecular formula C44H49N3O and a molecular weight of 635.90 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline.

Molecular Properties

Compound Name4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline
PubChem CID50936665
Molecular FormulaC44H49N3O
Molecular Weight635.90 g/mol
Exact Mass635.39
IUPAC Name4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline
SMILESCCCCCCOc1ccc(/C=C/c2nc(-c3ccccc3)c(/C=C/c3ccc(N(CCC)CCC)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C44H49N3O/c1-4-7-8-15-34-48-40-28-22-36(23-29-40)25-31-42-44(38-18-13-10-14-19-38)45-41(43(46-42)37-16-11-9-12-17-37)30-24-35-20-26-39(27-21-35)47(32-5-2)33-6-3/h9-14,16-31H,4-8,15,32-34H2,1-3H3/b30-24+,31-25+
InChIKeyGAPRJNXCVQTHGL-AMLXCYGQSA-N
XLogP11.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.90
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
CID 42644262
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
CID 102099512
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-pentoxy-4-phenylbenzene
CID 7021155

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline?
The IUPAC name of 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline (CID 50936665) is 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline.
What is the SMILES notation for 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline?
The canonical SMILES for 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline is CCCCCCOc1ccc(/C=C/c2nc(-c3ccccc3)c(/C=C/c3ccc(N(CCC)CCC)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline?
The InChIKey is GAPRJNXCVQTHGL-AMLXCYGQSA-N. The full InChI is InChI=1S/C44H49N3O/c1-4-7-8-15-34-48-40-28-22-36(23-29-40)25-31-42-44(38-18-13-10-14-19-38)45-41(43(46-42)37-16-11-9-12-17-37)30-24-35-20-26-39(27-21-35)47(32-5-2)33-6-3/h9-14,16-31H,4-8,15,32-34H2,1-3H3/b30-24+,31-25+.
What are the key properties of 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline?
4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline has a molecular weight of 635.90 g/mol, XLogP of 11.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,6-diphenylpyrazin-2-yl]ethenyl]-N,N-dipropylaniline is sourced from PubChem (CID 50936665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).