9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

C48H44 — CID 159662189

IUPAC9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1c2ccccc2c(C)c2ccccc12.Cc1ccc(/C=C/c2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H14.C16H16.C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;2*1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,1-2H3;3-12H,1-2H3;3-10H,1-2H3/b;12-11+;
InChIKeyMSYKDTLUBZTBMR-ITTKMUPFSA-N
MW620.88 g/mol
LogP12.79
Rot. Bonds2

About 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 159662189) has the molecular formula C48H44 and a molecular weight of 620.88 g/mol. Its IUPAC name is 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID159662189
Molecular FormulaC48H44
Molecular Weight620.88 g/mol
Exact Mass620.34
IUPAC Name9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1c2ccccc2c(C)c2ccccc12.Cc1ccc(/C=C/c2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H14.C16H16.C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;2*1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,1-2H3;3-12H,1-2H3;3-10H,1-2H3/b;12-11+;
InChIKeyMSYKDTLUBZTBMR-ITTKMUPFSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
4-methyl-N-[4-[2-[4-[4-[2-[4-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]-N-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59498693
1,4-bis[(Z)-2-(4-methylphenyl)ethenyl]naphthalene
CID 147563124
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene
CID 15505872
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529
1-ethyl-4-[(E)-2-[4-[2-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221401
1,4-bis[3-(4-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]phenyl]naphthalene
CID 173100492

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (CID 159662189) is 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(/C=C/c2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is MSYKDTLUBZTBMR-ITTKMUPFSA-N. The full InChI is InChI=1S/C16H14.C16H16.C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;2*1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,1-2H3;3-12H,1-2H3;3-10H,1-2H3/b;12-11+;.
What are the key properties of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 620.88 g/mol, XLogP of 12.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 159662189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).