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

C48H36N2O6S2 — CID 130396350

IUPAC2-[14-(9,9-dimethyl-10,10-dioxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)C(C)(C)c3ccccc3S4(=O)=O)cc21
InChIInChI=1S/C48H36N2O6S2/c1-47(2)31-13-5-11-19-43(31)57(51,52)45-23-21-29(25-33(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)30-22-24-46-34(26-30)48(3,4)32-14-6-12-20-44(32)58(46,53)54/h5-28H,1-4H3
InChIKeyHZVUAJLHFBAESP-UHFFFAOYSA-N
MW800.96 g/mol
LogP11.14
Rot. Bonds2

About 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

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 (PubChem CID 130396350) has the molecular formula C48H36N2O6S2 and a molecular weight of 800.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[14-(9,9-dimethyl-10,10-dioxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
PubChem CID130396350
Molecular FormulaC48H36N2O6S2
Molecular Weight800.96 g/mol
Exact Mass800.20
IUPAC Name2-[14-(9,9-dimethyl-10,10-dioxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)C(C)(C)c3ccccc3S4(=O)=O)cc21
InChIInChI=1S/C48H36N2O6S2/c1-47(2)31-13-5-11-19-43(31)57(51,52)45-23-21-29(25-33(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)30-22-24-46-34(26-30)48(3,4)32-14-6-12-20-44(32)58(46,53)54/h5-28H,1-4H3
InChIKeyHZVUAJLHFBAESP-UHFFFAOYSA-N
XLogP11.14
TPSA104.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide
CID 130396373
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
9-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]xanthen-14-one
CID 164850101
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
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one
CID 130396383
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 158323830
7-[7-[2,6-bis[7-([1]benzofuro[2,3-b]carbazol-7-yl)-9,9-dimethylfluoren-2-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 126631014
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
12-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-2-yl)indolo[3,2-c]carbazole
CID 122595550
2,5-di(dibenzofuran-4-yl)-1,4-bis(9,9-dimethylfluoren-2-yl)pyrrolo[3,2-b]pyrrole
CID 145348092
5-(8-carbazol-9-yldibenzofuran-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 89472024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2S(=O)(=O)c2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)C(C)(C)c3ccccc3S4(=O)=O)cc21.
What is the InChIKey of 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?
The InChIKey is HZVUAJLHFBAESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O6S2/c1-47(2)31-13-5-11-19-43(31)57(51,52)45-23-21-29(25-33(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)30-22-24-46-34(26-30)48(3,4)32-14-6-12-20-44(32)58(46,53)54/h5-28H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 800.96 g/mol, XLogP of 11.14, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130396350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).