2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione

C32H28N2O2S — CID 121248016

IUPAC2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N3c4ccccc4Sc4ccccc43)cc2C1=O
InChIInChI=1S/C32H28N2O2S/c1-19(2)22-10-9-11-23(20(3)4)30(22)34-31(35)24-17-16-21(18-25(24)32(34)36)33-26-12-5-7-14-28(26)37-29-15-8-6-13-27(29)33/h5-20H,1-4H3
InChIKeyCFMCRVSRJLMDPF-UHFFFAOYSA-N
MW504.66 g/mol
LogP8.67
Rot. Bonds4

About 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione

2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione (PubChem CID 121248016) has the molecular formula C32H28N2O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
PubChem CID121248016
Molecular FormulaC32H28N2O2S
Molecular Weight504.66 g/mol
Exact Mass504.19
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N3c4ccccc4Sc4ccccc43)cc2C1=O
InChIInChI=1S/C32H28N2O2S/c1-19(2)22-10-9-11-23(20(3)4)30(22)34-31(35)24-17-16-21(18-25(24)32(34)36)33-26-12-5-7-14-28(26)37-29-15-8-6-13-27(29)33/h5-20H,1-4H3
InChIKeyCFMCRVSRJLMDPF-UHFFFAOYSA-N
XLogP8.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione (CID 121248016) is 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N3c4ccccc4Sc4ccccc43)cc2C1=O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione?
The InChIKey is CFMCRVSRJLMDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2S/c1-19(2)22-10-9-11-23(20(3)4)30(22)34-31(35)24-17-16-21(18-25(24)32(34)36)33-26-12-5-7-14-28(26)37-29-15-8-6-13-27(29)33/h5-20H,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione?
2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione has a molecular weight of 504.66 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione is sourced from PubChem (CID 121248016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).