9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide

C27H21NO2S2 — CID 130397699

IUPAC9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2cc(N3c4ccccc4Sc4ccccc43)ccc21
InChIInChI=1S/C27H21NO2S2/c1-27(2)19-9-3-8-14-25(19)32(29,30)26-17-18(15-16-20(26)27)28-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)28/h3-17H,1-2H3
InChIKeyWXPXIHFUZKNCFR-UHFFFAOYSA-N
MW455.60 g/mol
LogP7.09
Rot. Bonds1

About 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide

9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide (PubChem CID 130397699) has the molecular formula C27H21NO2S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide.

Molecular Properties

Compound Name9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
PubChem CID130397699
Molecular FormulaC27H21NO2S2
Molecular Weight455.60 g/mol
Exact Mass455.10
IUPAC Name9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2cc(N3c4ccccc4Sc4ccccc43)ccc21
InChIInChI=1S/C27H21NO2S2/c1-27(2)19-9-3-8-14-25(19)32(29,30)26-17-18(15-16-20(26)27)28-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)28/h3-17H,1-2H3
InChIKeyWXPXIHFUZKNCFR-UHFFFAOYSA-N
XLogP7.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402553
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
CID 130397726
3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide
CID 130396377
2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402541
3-[14-(9,9-dimethyl-10,10-dioxothioxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
CID 130396379
2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
CID 139335250
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
CID 130395532
10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9,10,10-tetramethylanthracen-2-yl]phenothiazine
CID 134578997
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
3,3',7,7'-tetrakis(9,9-dimethylacridin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771897

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide?
The IUPAC name of 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide (CID 130397699) is 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide.
What is the SMILES notation for 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide?
The canonical SMILES for 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide is CC1(C)c2ccccc2S(=O)(=O)c2cc(N3c4ccccc4Sc4ccccc43)ccc21.
What is the InChIKey of 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide?
The InChIKey is WXPXIHFUZKNCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S2/c1-27(2)19-9-3-8-14-25(19)32(29,30)26-17-18(15-16-20(26)27)28-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)28/h3-17H,1-2H3.
What are the key properties of 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide?
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide has a molecular weight of 455.60 g/mol, XLogP of 7.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide is sourced from PubChem (CID 130397699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).