1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)

C32H38 — CID 145217101

IUPAC1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)
SMILESC=CC(=C)C.C=CC(=C)C.CCc1ccc(-c2ccc(-c3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C22H22.2C5H8/c1-3-17-5-9-19(10-6-17)21-13-15-22(16-14-21)20-11-7-18(4-2)8-12-20;2*1-4-5(2)3/h5-16H,3-4H2,1-2H3;2*4H,1-2H2,3H3
InChIKeyZUFCVCLNBTZKFV-UHFFFAOYSA-N
MW422.66 g/mol
LogP9.64
Rot. Bonds6

About 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)

1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene) (PubChem CID 145217101) has the molecular formula C32H38 and a molecular weight of 422.66 g/mol. Its IUPAC name is 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene).

Molecular Properties

Compound Name1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)
PubChem CID145217101
Molecular FormulaC32H38
Molecular Weight422.66 g/mol
Exact Mass422.30
IUPAC Name1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)
SMILESC=CC(=C)C.C=CC(=C)C.CCc1ccc(-c2ccc(-c3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C22H22.2C5H8/c1-3-17-5-9-19(10-6-17)21-13-15-22(16-14-21)20-11-7-18(4-2)8-12-20;2*1-4-5(2)3/h5-16H,3-4H2,1-2H3;2*4H,1-2H2,3H3
InChIKeyZUFCVCLNBTZKFV-UHFFFAOYSA-N
XLogP9.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)?
The IUPAC name of 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene) (CID 145217101) is 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene).
What is the SMILES notation for 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)?
The canonical SMILES for 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene) is C=CC(=C)C.C=CC(=C)C.CCc1ccc(-c2ccc(-c3ccc(CC)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)?
The InChIKey is ZUFCVCLNBTZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.2C5H8/c1-3-17-5-9-19(10-6-17)21-13-15-22(16-14-21)20-11-7-18(4-2)8-12-20;2*1-4-5(2)3/h5-16H,3-4H2,1-2H3;2*4H,1-2H2,3H3.
What are the key properties of 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)?
1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene) has a molecular weight of 422.66 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene) is sourced from PubChem (CID 145217101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).