1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene

C46H46S2 — CID 11093582

IUPAC1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene
SMILESCC(C)(C)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccc(/C=C/c5ccc(SC(C)(C)C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H46S2/c1-45(2,3)47-43-31-27-41(28-32-43)25-23-39-19-15-37(16-20-39)13-11-35-7-9-36(10-8-35)12-14-38-17-21-40(22-18-38)24-26-42-29-33-44(34-30-42)48-46(4,5)6/h7-34H,1-6H3/b13-11+,14-12+,25-23+,26-24+
InChIKeyXBMJHKCDDOMDFZ-YVVIAQRUSA-N
MW663.01 g/mol
LogP14.15
Rot. Bonds10

About 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene

1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene (PubChem CID 11093582) has the molecular formula C46H46S2 and a molecular weight of 663.01 g/mol. Its IUPAC name is 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene
PubChem CID11093582
Molecular FormulaC46H46S2
Molecular Weight663.01 g/mol
Exact Mass662.30
IUPAC Name1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene
SMILESCC(C)(C)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccc(/C=C/c5ccc(SC(C)(C)C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H46S2/c1-45(2,3)47-43-31-27-41(28-32-43)25-23-39-19-15-37(16-20-39)13-11-35-7-9-36(10-8-35)12-14-38-17-21-40(22-18-38)24-26-42-29-33-44(34-30-42)48-46(4,5)6/h7-34H,1-6H3/b13-11+,14-12+,25-23+,26-24+
InChIKeyXBMJHKCDDOMDFZ-YVVIAQRUSA-N
XLogP14.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.01
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene (CID 11093582) is 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene is CC(C)(C)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccc(/C=C/c5ccc(SC(C)(C)C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene?
The InChIKey is XBMJHKCDDOMDFZ-YVVIAQRUSA-N. The full InChI is InChI=1S/C46H46S2/c1-45(2,3)47-43-31-27-41(28-32-43)25-23-39-19-15-37(16-20-39)13-11-35-7-9-36(10-8-35)12-14-38-17-21-40(22-18-38)24-26-42-29-33-44(34-30-42)48-46(4,5)6/h7-34H,1-6H3/b13-11+,14-12+,25-23+,26-24+.
What are the key properties of 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene?
1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene has a molecular weight of 663.01 g/mol, XLogP of 14.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 11093582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).