2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione

C41H29N3O2S — CID 130395532

IUPAC2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
SMILESCC1(C)c2ccccc2N(c2cc(N3C(=O)c4ccccc4C3=O)cc(N3c4ccccc4Sc4ccccc43)c2)c2ccccc21
InChIInChI=1S/C41H29N3O2S/c1-41(2)31-15-5-7-17-33(31)42(34-18-8-6-16-32(34)41)26-23-27(25-28(24-26)44-39(45)29-13-3-4-14-30(29)40(44)46)43-35-19-9-11-21-37(35)47-38-22-12-10-20-36(38)43/h3-25H,1-2H3
InChIKeyLYXKABRNJKQIRN-UHFFFAOYSA-N
MW627.77 g/mol
LogP10.53
Rot. Bonds3

About 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione

2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione (PubChem CID 130395532) has the molecular formula C41H29N3O2S and a molecular weight of 627.77 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
PubChem CID130395532
Molecular FormulaC41H29N3O2S
Molecular Weight627.77 g/mol
Exact Mass627.20
IUPAC Name2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
SMILESCC1(C)c2ccccc2N(c2cc(N3C(=O)c4ccccc4C3=O)cc(N3c4ccccc4Sc4ccccc43)c2)c2ccccc21
InChIInChI=1S/C41H29N3O2S/c1-41(2)31-15-5-7-17-33(31)42(34-18-8-6-16-32(34)41)26-23-27(25-28(24-26)44-39(45)29-13-3-4-14-30(29)40(44)46)43-35-19-9-11-21-37(35)47-38-22-12-10-20-36(38)43/h3-25H,1-2H3
InChIKeyLYXKABRNJKQIRN-UHFFFAOYSA-N
XLogP10.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 118528525
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenylisoindole-1,3-dione
CID 130395517
17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 140856065
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
CID 15561068
5-(9,9-dimethylacridin-10-yl)-2-phenylisoindole-1,3-dione;5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-phenylisoindole-1,3-dione;5-phenothiazin-10-yl-2-phenylisoindole-1,3-dione;5-phenothiazin-10-yl-2-pyrimidin-5-ylisoindole-1,3-dione;5-phenoxazin-10-yl-2-pyrimidin-5-ylisoindole-1,3-dione
CID 158097074
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147184268
10-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-9,9-dimethylacridine
CID 59399603
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
10-[3-(9,9-dimethylacridin-10-yl)-5-nitrophenyl]-9,9-dimethylacridine
CID 59399557
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione (CID 130395532) is 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione is CC1(C)c2ccccc2N(c2cc(N3C(=O)c4ccccc4C3=O)cc(N3c4ccccc4Sc4ccccc43)c2)c2ccccc21.
What is the InChIKey of 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione?
The InChIKey is LYXKABRNJKQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O2S/c1-41(2)31-15-5-7-17-33(31)42(34-18-8-6-16-32(34)41)26-23-27(25-28(24-26)44-39(45)29-13-3-4-14-30(29)40(44)46)43-35-19-9-11-21-37(35)47-38-22-12-10-20-36(38)43/h3-25H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione?
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione has a molecular weight of 627.77 g/mol, XLogP of 10.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 130395532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).