ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)

C55H68 — CID 143616422

IUPACethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)
SMILESC/C=C(\C)Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1.CC.CC.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccccc1
InChIInChI=1S/C28H28.2C8H10.C7H8.2C2H6/c1-4-22(2)21-28-19-17-27(18-20-28)16-15-26-13-11-25(12-14-26)10-9-24-7-5-23(3)6-8-24;2*1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;2*1-2/h4-20H,21H2,1-3H3;2*3-6H,1-2H3;2-6H,1H3;2*1-2H3/b10-9+,16-15+,22-4+;;;;;
InChIKeyGJCIHKLJJKCSLT-GQBJGKBRSA-N
MW729.15 g/mol
LogP16.50
Rot. Bonds6

About ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)

ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene) (PubChem CID 143616422) has the molecular formula C55H68 and a molecular weight of 729.15 g/mol. Its IUPAC name is ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene).

Molecular Properties

Compound Nameethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)
PubChem CID143616422
Molecular FormulaC55H68
Molecular Weight729.15 g/mol
Exact Mass728.53
IUPAC Nameethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)
SMILESC/C=C(\C)Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1.CC.CC.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccccc1
InChIInChI=1S/C28H28.2C8H10.C7H8.2C2H6/c1-4-22(2)21-28-19-17-27(18-20-28)16-15-26-13-11-25(12-14-26)10-9-24-7-5-23(3)6-8-24;2*1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;2*1-2/h4-20H,21H2,1-3H3;2*3-6H,1-2H3;2-6H,1H3;2*1-2H3/b10-9+,16-15+,22-4+;;;;;
InChIKeyGJCIHKLJJKCSLT-GQBJGKBRSA-N
XLogP16.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.15
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(3-methylphenyl)ethenyl]benzene;1,4-bis[2-(4-methylphenyl)ethenyl]benzene
CID 158666268
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
1-ethyl-4-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 102133829
1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
CID 102460258
1-ethenyl-4-(2-methylbut-2-enyl)benzene
CID 139941573
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
ethane;1,3-xylene;1,4-xylene
CID 145425556
4-[2-(3-methylphenyl)ethenyl]aniline
CID 59935146
(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
CID 59268407

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)?
The IUPAC name of ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene) (CID 143616422) is ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene).
What is the SMILES notation for ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)?
The canonical SMILES for ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene) is C/C=C(\C)Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1.CC.CC.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccccc1.
What is the InChIKey of ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)?
The InChIKey is GJCIHKLJJKCSLT-GQBJGKBRSA-N. The full InChI is InChI=1S/C28H28.2C8H10.C7H8.2C2H6/c1-4-22(2)21-28-19-17-27(18-20-28)16-15-26-13-11-25(12-14-26)10-9-24-7-5-23(3)6-8-24;2*1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7;2*1-2/h4-20H,21H2,1-3H3;2*3-6H,1-2H3;2-6H,1H3;2*1-2H3/b10-9+,16-15+,22-4+;;;;;.
What are the key properties of ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)?
ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene) has a molecular weight of 729.15 g/mol, XLogP of 16.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene) is sourced from PubChem (CID 143616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).