1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid

C28H24O5S — CID 172784219

IUPAC1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
SMILESC(=Cc1ccc(Oc2ccc(C=Cc3ccccc3)cc2)cc1)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C28H22O.H2O4S/c1-3-7-23(8-4-1)11-13-25-15-19-27(20-16-25)29-28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24;1-5(2,3)4/h1-22H;(H2,1,2,3,4)
InChIKeyOQXHLORBUMYRCB-UHFFFAOYSA-N
MW472.56 g/mol
LogP7.17
Rot. Bonds6

About 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid

1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid (PubChem CID 172784219) has the molecular formula C28H24O5S and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid.

Molecular Properties

Compound Name1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
PubChem CID172784219
Molecular FormulaC28H24O5S
Molecular Weight472.56 g/mol
Exact Mass472.13
IUPAC Name1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
SMILESC(=Cc1ccc(Oc2ccc(C=Cc3ccccc3)cc2)cc1)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C28H22O.H2O4S/c1-3-7-23(8-4-1)11-13-25-15-19-27(20-16-25)29-28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24;1-5(2,3)4/h1-22H;(H2,1,2,3,4)
InChIKeyOQXHLORBUMYRCB-UHFFFAOYSA-N
XLogP7.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
stilbene;sulfuric acid
CID 67612140
[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
azane;phenoxybenzene;sulfuric acid
CID 66973780
(4-phenoxyphenyl) 2-phenylethenesulfonate
CID 4208606
3-[2-(4-phenoxyphenyl)ethenyl]benzamide
CID 59728752
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
2-[4-(2-phenylethenyl)phenoxy]benzaldehyde
CID 57248486
4-[(E)-2-(3-phenoxyphenyl)ethenyl]phenol
CID 11587340
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid?
The IUPAC name of 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid (CID 172784219) is 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid.
What is the SMILES notation for 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid?
The canonical SMILES for 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid is C(=Cc1ccc(Oc2ccc(C=Cc3ccccc3)cc2)cc1)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid?
The InChIKey is OQXHLORBUMYRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O.H2O4S/c1-3-7-23(8-4-1)11-13-25-15-19-27(20-16-25)29-28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24;1-5(2,3)4/h1-22H;(H2,1,2,3,4).
What are the key properties of 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid?
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid has a molecular weight of 472.56 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid is sourced from PubChem (CID 172784219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).