2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one

C44H24N2O4S2 — CID 130396383

IUPAC2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4sc5ccccc5c(=O)c4c3)cc12
InChIInChI=1S/C44H24N2O4S2/c47-43-27-9-1-7-15-39(27)51-41-19-17-25(21-29(41)43)45-31-11-3-5-13-35(31)49-37-24-34-38(23-33(37)45)50-36-14-6-4-12-32(36)46(34)26-18-20-42-30(22-26)44(48)28-10-2-8-16-40(28)52-42/h1-24H
InChIKeyMRNFPCWHMJODJV-UHFFFAOYSA-N
MW708.82 g/mol
LogP11.65
Rot. Bonds2

About 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one

2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one (PubChem CID 130396383) has the molecular formula C44H24N2O4S2 and a molecular weight of 708.82 g/mol. Its IUPAC name is 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one.

Molecular Properties

Compound Name2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one
PubChem CID130396383
Molecular FormulaC44H24N2O4S2
Molecular Weight708.82 g/mol
Exact Mass708.12
IUPAC Name2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4sc5ccccc5c(=O)c4c3)cc12
InChIInChI=1S/C44H24N2O4S2/c47-43-27-9-1-7-15-39(27)51-41-19-17-25(21-29(41)43)45-31-11-3-5-13-35(31)49-37-24-34-38(23-33(37)45)50-36-14-6-4-12-32(36)46(34)26-18-20-42-30(22-26)44(48)28-10-2-8-16-40(28)52-42/h1-24H
InChIKeyMRNFPCWHMJODJV-UHFFFAOYSA-N
XLogP11.65
TPSA70.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one
CID 130396337
ethane;10-phenylacridin-9-one;thioxanthen-9-one;xanthen-9-one
CID 161285651
6-dibenzothiophen-2-yl-11-phenyl-21-oxa-6,11-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1,3,5(20),7(19),8,10(18),12(17),13,15-nonaene
CID 135130545
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
9-(9-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 170278265
9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one
CID 164850130
9-(7-dibenzofuran-3-yldibenzothiophen-2-yl)carbazole
CID 170278114
10-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]thioxanthen-14-one
CID 164850182
9-dibenzofuran-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-dibenzothiophen-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3,6,9-tris(9-phenylcarbazol-3-yl)carbazole
CID 161382413
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole;9-(8-phenyldibenzothiophen-2-yl)-3-[9-(8-phenyldibenzothiophen-2-yl)carbazol-3-yl]carbazole
CID 161271655
9-bromo-7-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]carbazole
CID 147846863
3-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
CID 155305717

Frequently Asked Questions

What is the IUPAC name of 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one?
The IUPAC name of 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one (CID 130396383) is 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one.
What is the SMILES notation for 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one?
The canonical SMILES for 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one is O=c1c2ccccc2sc2ccc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4sc5ccccc5c(=O)c4c3)cc12.
What is the InChIKey of 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one?
The InChIKey is MRNFPCWHMJODJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O4S2/c47-43-27-9-1-7-15-39(27)51-41-19-17-25(21-29(41)43)45-31-11-3-5-13-35(31)49-37-24-34-38(23-33(37)45)50-36-14-6-4-12-32(36)46(34)26-18-20-42-30(22-26)44(48)28-10-2-8-16-40(28)52-42/h1-24H.
What are the key properties of 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one?
2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one has a molecular weight of 708.82 g/mol, XLogP of 11.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one is sourced from PubChem (CID 130396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).