3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one

C40H27NO2S — CID 146175903

IUPAC3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one
SMILESCC1(C)c2ccccc2N(c2ccc3c(=O)c4ccc(-c5ccccc5)cc4oc3c2)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C40H27NO2S/c1-40(2)30-13-7-8-14-31(30)41(32-20-21-36-37(38(32)40)29-12-6-9-15-35(29)44-36)26-17-19-28-34(23-26)43-33-22-25(16-18-27(33)39(28)42)24-10-4-3-5-11-24/h3-23H,1-2H3
InChIKeyLGTXQTRWGMYMNZ-UHFFFAOYSA-N
MW585.73 g/mol
LogP11.09
Rot. Bonds2

About 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one

3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one (PubChem CID 146175903) has the molecular formula C40H27NO2S and a molecular weight of 585.73 g/mol. Its IUPAC name is 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one.

Molecular Properties

Compound Name3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one
PubChem CID146175903
Molecular FormulaC40H27NO2S
Molecular Weight585.73 g/mol
Exact Mass585.18
IUPAC Name3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one
SMILESCC1(C)c2ccccc2N(c2ccc3c(=O)c4ccc(-c5ccccc5)cc4oc3c2)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C40H27NO2S/c1-40(2)30-13-7-8-14-31(30)41(32-20-21-36-37(38(32)40)29-12-6-9-15-35(29)44-36)26-17-19-28-34(23-26)43-33-22-25(16-18-27(33)39(28)42)24-10-4-3-5-11-24/h3-23H,1-2H3
InChIKeyLGTXQTRWGMYMNZ-UHFFFAOYSA-N
XLogP11.09
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one 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

3-(9,9-dimethylacridin-10-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765363
7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one
CID 146176029
10,10'-bis(4-dibenzothiophen-1-ylphenyl)-2-phenyl-9,9'-spirobi[acridine]
CID 118465174
10-[3-[4-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenyl]acridin-9-one;10-[3-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]acridin-9-one;N-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine;N-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(3-phenothiazin-10-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine;N-[4-(3-phenothiazin-10-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(3-phenoxazin-10-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine;N-[4-(3-phenoxazin-10-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 161050395
10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 71003882
3-[4-[3,6-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288428
3-(9,9-dimethylacridin-10-yl)-6-(10,10-dimethyl-9H-anthracen-9-yl)xanthen-9-one
CID 121337021
8-(4-tert-butylphenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
CID 144612779
13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 139568110
2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one
CID 168812429
N,N-bis[4-[3-(9,9-dimethylacridin-10-yl)phenyl]phenyl]dibenzofuran-3-amine
CID 122425331
3-dibenzofuran-2-yl-9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-(4-phenylphenyl)carbazole
CID 118098960

Frequently Asked Questions

What is the IUPAC name of 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one?
The IUPAC name of 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one (CID 146175903) is 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one.
What is the SMILES notation for 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one?
The canonical SMILES for 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one is CC1(C)c2ccccc2N(c2ccc3c(=O)c4ccc(-c5ccccc5)cc4oc3c2)c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one?
The InChIKey is LGTXQTRWGMYMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO2S/c1-40(2)30-13-7-8-14-31(30)41(32-20-21-36-37(38(32)40)29-12-6-9-15-35(29)44-36)26-17-19-28-34(23-26)43-33-22-25(16-18-27(33)39(28)42)24-10-4-3-5-11-24/h3-23H,1-2H3.
What are the key properties of 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one?
3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one has a molecular weight of 585.73 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one is sourced from PubChem (CID 146175903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).