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

C48H36N2O4S4 — CID 130396379

IUPAC3-[14-(9,9-dimethyl-10,10-dioxothioxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(c3)S(=O)(=O)c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C48H36N2O4S4/c1-47(2)31-13-5-11-19-43(31)57(51,52)45-25-29(21-23-33(45)47)49-35-15-7-9-17-39(35)55-41-28-38-42(27-37(41)49)56-40-18-10-8-16-36(40)50(38)30-22-24-34-46(26-30)58(53,54)44-20-12-6-14-32(44)48(34,3)4/h5-28H,1-4H3
InChIKeyLWDKANYUEXLCAH-UHFFFAOYSA-N
MW833.09 g/mol
LogP12.07
Rot. Bonds2

About 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

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 (PubChem CID 130396379) has the molecular formula C48H36N2O4S4 and a molecular weight of 833.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[14-(9,9-dimethyl-10,10-dioxothioxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
PubChem CID130396379
Molecular FormulaC48H36N2O4S4
Molecular Weight833.09 g/mol
Exact Mass832.16
IUPAC Name3-[14-(9,9-dimethyl-10,10-dioxothioxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(c3)S(=O)(=O)c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C48H36N2O4S4/c1-47(2)31-13-5-11-19-43(31)57(51,52)45-25-29(21-23-33(45)47)49-35-15-7-9-17-39(35)55-41-28-38-42(27-37(41)49)56-40-18-10-8-16-36(40)50(38)30-22-24-34-46(26-30)58(53,54)44-20-12-6-14-32(44)48(34,3)4/h5-28H,1-4H3
InChIKeyLWDKANYUEXLCAH-UHFFFAOYSA-N
XLogP12.07
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
CID 130396406
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
2-[14-(9,9-dimethyl-10,10-dioxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
CID 130396350
10-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]thioxanthen-14-one
CID 164850182
3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one
CID 130396337
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
CID 130397726
2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
CID 138690750
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523
25-carbazol-9-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 90222706
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2S(=O)(=O)c2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(c3)S(=O)(=O)c3ccccc3C4(C)C)ccc21.
What is the InChIKey of 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?
The InChIKey is LWDKANYUEXLCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O4S4/c1-47(2)31-13-5-11-19-43(31)57(51,52)45-25-29(21-23-33(45)47)49-35-15-7-9-17-39(35)55-41-28-38-42(27-37(41)49)56-40-18-10-8-16-36(40)50(38)30-22-24-34-46(26-30)58(53,54)44-20-12-6-14-32(44)48(34,3)4/h5-28H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 833.09 g/mol, XLogP of 12.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130396379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).