2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione

C38H23N3O2S2 — CID 130395529

IUPAC2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C38H23N3O2S2/c42-37-27-11-1-2-12-28(27)38(43)41(37)26-22-24(39-29-13-3-7-17-33(29)44-34-18-8-4-14-30(34)39)21-25(23-26)40-31-15-5-9-19-35(31)45-36-20-10-6-16-32(36)40/h1-23H
InChIKeyDUHADVWSPMNIAS-UHFFFAOYSA-N
MW617.76 g/mol
LogP10.36
Rot. Bonds3

About 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione

2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione (PubChem CID 130395529) has the molecular formula C38H23N3O2S2 and a molecular weight of 617.76 g/mol. Its IUPAC name is 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
PubChem CID130395529
Molecular FormulaC38H23N3O2S2
Molecular Weight617.76 g/mol
Exact Mass617.12
IUPAC Name2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C38H23N3O2S2/c42-37-27-11-1-2-12-28(27)38(43)41(37)26-22-24(39-29-13-3-7-17-33(29)44-34-18-8-4-14-30(34)39)21-25(23-26)40-31-15-5-9-19-35(31)45-36-20-10-6-16-32(36)40/h1-23H
InChIKeyDUHADVWSPMNIAS-UHFFFAOYSA-N
XLogP10.36
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione (CID 130395529) is 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione?
The InChIKey is DUHADVWSPMNIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O2S2/c42-37-27-11-1-2-12-28(27)38(43)41(37)26-22-24(39-29-13-3-7-17-33(29)44-34-18-8-4-14-30(34)39)21-25(23-26)40-31-15-5-9-19-35(31)45-36-20-10-6-16-32(36)40/h1-23H.
What are the key properties of 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione?
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione has a molecular weight of 617.76 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 130395529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).