4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene

C56H52OS2 — CID 126713312

IUPAC4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene
SMILESC=C/C=C\C(=C/COC(c1ccccc1)(c1cccc(-c2cccc3c2sc2ccccc23)c1)c1ccccc1C)C(C=C)/C=C\C=C(/C)C(C)c1ccccc1SC
InChIInChI=1S/C56H52OS2/c1-7-9-24-44(43(8-2)25-19-23-40(3)42(5)48-30-14-17-35-53(48)58-6)37-38-57-56(46-27-11-10-12-28-46,52-34-16-13-22-41(52)4)47-29-20-26-45(39-47)49-32-21-33-51-50-31-15-18-36-54(50)59-55(49)51/h7-37,39,42-43H,1-2,38H2,3-6H3/b24-9-,25-19-,40-23+,44-37+
InChIKeyBSZJMVYFBFHLGN-ZKGISBMUSA-N
MW805.16 g/mol
LogP15.84
Rot. Bonds16

About 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene

4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene (PubChem CID 126713312) has the molecular formula C56H52OS2 and a molecular weight of 805.16 g/mol. Its IUPAC name is 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene
PubChem CID126713312
Molecular FormulaC56H52OS2
Molecular Weight805.16 g/mol
Exact Mass804.35
IUPAC Name4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene
SMILESC=C/C=C\C(=C/COC(c1ccccc1)(c1cccc(-c2cccc3c2sc2ccccc23)c1)c1ccccc1C)C(C=C)/C=C\C=C(/C)C(C)c1ccccc1SC
InChIInChI=1S/C56H52OS2/c1-7-9-24-44(43(8-2)25-19-23-40(3)42(5)48-30-14-17-35-53(48)58-6)37-38-57-56(46-27-11-10-12-28-46,52-34-16-13-22-41(52)4)47-29-20-26-45(39-47)49-32-21-33-51-50-31-15-18-36-54(50)59-55(49)51/h7-37,39,42-43H,1-2,38H2,3-6H3/b24-9-,25-19-,40-23+,44-37+
InChIKeyBSZJMVYFBFHLGN-ZKGISBMUSA-N
XLogP15.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.16
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene?
The IUPAC name of 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene (CID 126713312) is 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene?
The canonical SMILES for 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene is C=C/C=C\C(=C/COC(c1ccccc1)(c1cccc(-c2cccc3c2sc2ccccc23)c1)c1ccccc1C)C(C=C)/C=C\C=C(/C)C(C)c1ccccc1SC.
What is the InChIKey of 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene?
The InChIKey is BSZJMVYFBFHLGN-ZKGISBMUSA-N. The full InChI is InChI=1S/C56H52OS2/c1-7-9-24-44(43(8-2)25-19-23-40(3)42(5)48-30-14-17-35-53(48)58-6)37-38-57-56(46-27-11-10-12-28-46,52-34-16-13-22-41(52)4)47-29-20-26-45(39-47)49-32-21-33-51-50-31-15-18-36-54(50)59-55(49)51/h7-37,39,42-43H,1-2,38H2,3-6H3/b24-9-,25-19-,40-23+,44-37+.
What are the key properties of 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene?
4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene has a molecular weight of 805.16 g/mol, XLogP of 15.84, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene is sourced from PubChem (CID 126713312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).