2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide

C27H21NO3S — CID 130397726

IUPAC2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)S(=O)(=O)c2ccccc2O3)c2ccccc21
InChIInChI=1S/C27H21NO3S/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-24-26(17-18)32(29,30)25-14-8-7-13-23(25)31-24/h3-17H,1-2H3
InChIKeyLMLHITACKQFZRJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.73
Rot. Bonds1

About 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide

2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide (PubChem CID 130397726) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
PubChem CID130397726
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)S(=O)(=O)c2ccccc2O3)c2ccccc21
InChIInChI=1S/C27H21NO3S/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-24-26(17-18)32(29,30)25-14-8-7-13-23(25)31-24/h3-17H,1-2H3
InChIKeyLMLHITACKQFZRJ-UHFFFAOYSA-N
XLogP6.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(10,10-diphenylphenoxathiin-2-yl)-9,9-dimethylacridine
CID 146561088
2-[5-(10,10-dioxophenoxathiin-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]phenoxathiine 10,10-dioxide
CID 130396372
2-phenoxazin-10-ylthianthrene 5,5,10,10-tetraoxide
CID 144851825
2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide
CID 134579078
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
2-benzo[a]phenoxazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide;12-[3-(7,7-dimethylbenzo[c]acridin-12-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]phenoxazine
CID 157472369
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
3,3',7,7'-tetrakis(9,9-dimethylacridin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771897
10-[4-[4,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528556
9,9-dimethyl-10-spiro[benzo[b][1,4]benzoxasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147956721
[1,4]benzoxathiino[3,2-b]phenoxathiine 12,12,14,14-tetraoxide
CID 146334062

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide?
The IUPAC name of 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide (CID 130397726) is 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide.
What is the SMILES notation for 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide?
The canonical SMILES for 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide is CC1(C)c2ccccc2N(c2ccc3c(c2)S(=O)(=O)c2ccccc2O3)c2ccccc21.
What is the InChIKey of 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide?
The InChIKey is LMLHITACKQFZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-24-26(17-18)32(29,30)25-14-8-7-13-23(25)31-24/h3-17H,1-2H3.
What are the key properties of 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide?
2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide has a molecular weight of 439.54 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide is sourced from PubChem (CID 130397726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).