1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene

C42H40 — CID 59372035

IUPAC1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene
SMILESC/C=C/c1ccc(/C=C/c2ccc(/C=C/c3cc(C)c(C)cc3C)cc2-c2ccc(C)cc2)cc1-c1cccc(C)c1
InChIInChI=1S/C42H40/c1-7-9-36-20-14-34(28-42(36)40-11-8-10-30(3)24-40)15-21-38-22-16-35(27-41(38)37-18-12-29(2)13-19-37)17-23-39-26-32(5)31(4)25-33(39)6/h7-28H,1-6H3/b9-7+,21-15+,23-17+
InChIKeyYYPVUSWVHMAFCS-LJPXYQSVSA-N
MW544.78 g/mol
LogP11.94
Rot. Bonds7

About 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene

1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene (PubChem CID 59372035) has the molecular formula C42H40 and a molecular weight of 544.78 g/mol. Its IUPAC name is 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene
PubChem CID59372035
Molecular FormulaC42H40
Molecular Weight544.78 g/mol
Exact Mass544.31
IUPAC Name1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene
SMILESC/C=C/c1ccc(/C=C/c2ccc(/C=C/c3cc(C)c(C)cc3C)cc2-c2ccc(C)cc2)cc1-c1cccc(C)c1
InChIInChI=1S/C42H40/c1-7-9-36-20-14-34(28-42(36)40-11-8-10-30(3)24-40)15-21-38-22-16-35(27-41(38)37-18-12-29(2)13-19-37)17-23-39-26-32(5)31(4)25-33(39)6/h7-28H,1-6H3/b9-7+,21-15+,23-17+
InChIKeyYYPVUSWVHMAFCS-LJPXYQSVSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-phenyl-5-[(E)-prop-1-enyl]benzene
CID 170552806
2,4-dimethyl-1-[(E)-2-(4-methylphenyl)ethenyl]benzene;methane
CID 161062923
1,4-bis[2-(3-methylphenyl)ethenyl]benzene;1,4-bis[2-(4-methylphenyl)ethenyl]benzene
CID 158666268
1-ethyl-4-(3-methylphenyl)-2-[(Z)-prop-1-enyl]benzene
CID 144573777
3-methyl-4-[(E)-2-[3-[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-methylphenyl)aniline
CID 22899863
3-methyl-4-[2-[4-[2-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(3-methylphenyl)aniline
CID 59920425
1,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]benzene;ethane
CID 142173958
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
2-[2-[4-[2-(2,5-dimethylphenyl)ethenyl]phenyl]ethenyl]-1,4-dimethylbenzene
CID 71374373
1-methyl-4-[(E)-prop-1-enyl]-2-[(Z)-prop-1-enyl]benzene
CID 143856242
4-methyl-1,2-bis(prop-1-enyl)benzene
CID 123860463
2-methyl-4-prop-1-enyl-1-(4-prop-1-enylphenyl)benzene
CID 152732613

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene (CID 59372035) is 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene is C/C=C/c1ccc(/C=C/c2ccc(/C=C/c3cc(C)c(C)cc3C)cc2-c2ccc(C)cc2)cc1-c1cccc(C)c1.
What is the InChIKey of 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The InChIKey is YYPVUSWVHMAFCS-LJPXYQSVSA-N. The full InChI is InChI=1S/C42H40/c1-7-9-36-20-14-34(28-42(36)40-11-8-10-30(3)24-40)15-21-38-22-16-35(27-41(38)37-18-12-29(2)13-19-37)17-23-39-26-32(5)31(4)25-33(39)6/h7-28H,1-6H3/b9-7+,21-15+,23-17+.
What are the key properties of 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene has a molecular weight of 544.78 g/mol, XLogP of 11.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-5-[(E)-2-[3-(4-methylphenyl)-4-[(E)-2-[3-(3-methylphenyl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 59372035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).