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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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).