1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid

C58H48O8S2 — CID 165096069

IUPAC1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESCOc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OC)cc2)cc1.O=S(=O)(O)c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C30H26O2.C28H22O6S2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2;29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h3-22H,1-2H3;1-20H,(H,29,30,31)(H,32,33,34)/b21-15+,22-16+;19-13+,20-14+
InChIKeyXNJOLCFQTMPKGC-YXVUSJOSSA-N
MW937.15 g/mol
LogP13.90
Rot. Bonds14

About 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid

1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 165096069) has the molecular formula C58H48O8S2 and a molecular weight of 937.15 g/mol. Its IUPAC name is 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
PubChem CID165096069
Molecular FormulaC58H48O8S2
Molecular Weight937.15 g/mol
Exact Mass936.28
IUPAC Name1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESCOc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OC)cc2)cc1.O=S(=O)(O)c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C30H26O2.C28H22O6S2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2;29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h3-22H,1-2H3;1-20H,(H,29,30,31)(H,32,33,34)/b21-15+,22-16+;19-13+,20-14+
InChIKeyXNJOLCFQTMPKGC-YXVUSJOSSA-N
XLogP13.90
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.15
LogP ≤ 513.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid (CID 165096069) is 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid is COc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OC)cc2)cc1.O=S(=O)(O)c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is XNJOLCFQTMPKGC-YXVUSJOSSA-N. The full InChI is InChI=1S/C30H26O2.C28H22O6S2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2;29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h3-22H,1-2H3;1-20H,(H,29,30,31)(H,32,33,34)/b21-15+,22-16+;19-13+,20-14+.
What are the key properties of 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 937.15 g/mol, XLogP of 13.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 165096069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).