4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid

C28H23NO6S2 — CID 173044516

IUPAC4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(C=Cc2ccc(C3NCc4ccc(-c5ccccc5)cc43)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H23NO6S2/c30-36(31,32)25-15-14-21(27(17-25)37(33,34)35)9-6-19-7-10-22(11-8-19)28-26-16-23(12-13-24(26)18-29-28)20-4-2-1-3-5-20/h1-17,28-29H,18H2,(H,30,31,32)(H,33,34,35)
InChIKeyUFAMOSODXRYAKR-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.21
Rot. Bonds6

About 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid

4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid (PubChem CID 173044516) has the molecular formula C28H23NO6S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid
PubChem CID173044516
Molecular FormulaC28H23NO6S2
Molecular Weight533.63 g/mol
Exact Mass533.10
IUPAC Name4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(C=Cc2ccc(C3NCc4ccc(-c5ccccc5)cc43)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H23NO6S2/c30-36(31,32)25-15-14-21(27(17-25)37(33,34)35)9-6-19-7-10-22(11-8-19)28-26-16-23(12-13-24(26)18-29-28)20-4-2-1-3-5-20/h1-17,28-29H,18H2,(H,30,31,32)(H,33,34,35)
InChIKeyUFAMOSODXRYAKR-UHFFFAOYSA-N
XLogP5.21
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid (CID 173044516) is 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid is O=S(=O)(O)c1ccc(C=Cc2ccc(C3NCc4ccc(-c5ccccc5)cc43)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid?
The InChIKey is UFAMOSODXRYAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6S2/c30-36(31,32)25-15-14-21(27(17-25)37(33,34)35)9-6-19-7-10-22(11-8-19)28-26-16-23(12-13-24(26)18-29-28)20-4-2-1-3-5-20/h1-17,28-29H,18H2,(H,30,31,32)(H,33,34,35).
What are the key properties of 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid?
4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid has a molecular weight of 533.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 173044516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).