2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide

C42H33NO3S — CID 134579078

IUPAC2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide
SMILESCC1(C)c2ccc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)cc2Oc2cc(N3c4ccccc4C(C)(C)c4ccccc43)ccc21
InChIInChI=1S/C42H33NO3S/c1-41(2)31-12-6-8-14-35(31)43(36-15-9-7-13-32(36)41)28-19-21-34-38(25-28)46-37-24-27(17-20-33(37)42(34,3)4)26-18-22-40-30(23-26)29-11-5-10-16-39(29)47(40,44)45/h5-25H,1-4H3
InChIKeyAXNQQVZHFOYXFE-UHFFFAOYSA-N
MW631.80 g/mol
LogP10.71
Rot. Bonds2

About 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide

2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide (PubChem CID 134579078) has the molecular formula C42H33NO3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide
PubChem CID134579078
Molecular FormulaC42H33NO3S
Molecular Weight631.80 g/mol
Exact Mass631.22
IUPAC Name2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide
SMILESCC1(C)c2ccc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)cc2Oc2cc(N3c4ccccc4C(C)(C)c4ccccc43)ccc21
InChIInChI=1S/C42H33NO3S/c1-41(2)31-12-6-8-14-35(31)43(36-15-9-7-13-32(36)41)28-19-21-34-38(25-28)46-37-24-27(17-20-33(37)42(34,3)4)26-18-22-40-30(23-26)29-11-5-10-16-39(29)47(40,44)45/h5-25H,1-4H3
InChIKeyAXNQQVZHFOYXFE-UHFFFAOYSA-N
XLogP10.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide with MolForge

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Related Compounds

2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
CID 130397726
2-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)dibenzothiophene 5,5-dioxide
CID 139574739
10-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylxanthen-3-yl]-9,9-dimethylacridine
CID 134579076
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
2-phenoxazin-10-ylthianthrene 5,5,10,10-tetraoxide
CID 144851825
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
10-[8-[2-[8-(9,9-dimethylacridin-10-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-9,9-dimethylacridine
CID 90352239
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
10-(10,10-diphenylphenoxathiin-2-yl)-9,9-dimethylacridine
CID 146561088
3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one
CID 142288177
10-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)phenoxazine
CID 118698598
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide (CID 134579078) is 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide is CC1(C)c2ccc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)cc2Oc2cc(N3c4ccccc4C(C)(C)c4ccccc43)ccc21.
What is the InChIKey of 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide?
The InChIKey is AXNQQVZHFOYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO3S/c1-41(2)31-12-6-8-14-35(31)43(36-15-9-7-13-32(36)41)28-19-21-34-38(25-28)46-37-24-27(17-20-33(37)42(34,3)4)26-18-22-40-30(23-26)29-11-5-10-16-39(29)47(40,44)45/h5-25H,1-4H3.
What are the key properties of 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide?
2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 631.80 g/mol, XLogP of 10.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 134579078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).