3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide

C42H24N2O6S4 — CID 130396373

IUPAC3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Sc2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)S(=O)(=O)c3ccccc3S4)cc21
InChIInChI=1S/C42H24N2O6S4/c45-53(46)39-15-7-5-13-35(39)51-37-19-17-25(21-41(37)53)43-27-9-1-3-11-31(27)49-33-24-30-34(23-29(33)43)50-32-12-4-2-10-28(32)44(30)26-18-20-38-42(22-26)54(47,48)40-16-8-6-14-36(40)52-38/h1-24H
InChIKeyNZRDOTYLMWWWJC-UHFFFAOYSA-N
MW780.93 g/mol
LogP10.79
Rot. Bonds2

About 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide

3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide (PubChem CID 130396373) has the molecular formula C42H24N2O6S4 and a molecular weight of 780.93 g/mol. Its IUPAC name is 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide.

Molecular Properties

Compound Name3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide
PubChem CID130396373
Molecular FormulaC42H24N2O6S4
Molecular Weight780.93 g/mol
Exact Mass780.05
IUPAC Name3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Sc2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)S(=O)(=O)c3ccccc3S4)cc21
InChIInChI=1S/C42H24N2O6S4/c45-53(46)39-15-7-5-13-35(39)51-37-19-17-25(21-41(37)53)43-27-9-1-3-11-31(27)49-33-24-30-34(23-29(33)43)50-32-12-4-2-10-28(32)44(30)26-18-20-38-42(22-26)54(47,48)40-16-8-6-14-36(40)52-38/h1-24H
InChIKeyNZRDOTYLMWWWJC-UHFFFAOYSA-N
XLogP10.79
TPSA104.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one
CID 130396383
3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide
CID 130396377
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide
CID 130396342
9-(17-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147323
11,16-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene
CID 134428448
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
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
12-pyrazol-1-yl-15-(3-pyrazol-1-ylphenyl)-8-oxa-15-azatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9(14),10,12,16,18-nonaene
CID 163793172
25-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
CID 134428548

Frequently Asked Questions

What is the IUPAC name of 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide?
The IUPAC name of 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide (CID 130396373) is 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide.
What is the SMILES notation for 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide?
The canonical SMILES for 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide is O=S1(=O)c2ccccc2Sc2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)S(=O)(=O)c3ccccc3S4)cc21.
What is the InChIKey of 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide?
The InChIKey is NZRDOTYLMWWWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O6S4/c45-53(46)39-15-7-5-13-35(39)51-37-19-17-25(21-41(37)53)43-27-9-1-3-11-31(27)49-33-24-30-34(23-29(33)43)50-32-12-4-2-10-28(32)44(30)26-18-20-38-42(22-26)54(47,48)40-16-8-6-14-36(40)52-38/h1-24H.
What are the key properties of 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide?
3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide has a molecular weight of 780.93 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[14-(10,10-dioxothianthren-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thianthrene 5,5-dioxide is sourced from PubChem (CID 130396373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).