3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one

C44H24N2O4S2 — CID 130396337

IUPAC3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(=O)c5ccccc5oc4c3)ccc12
InChIInChI=1S/C44H24N2O4S2/c47-43-27-9-1-5-13-35(27)49-37-21-25(17-19-29(37)43)45-31-11-3-7-15-39(31)51-41-24-34-42(23-33(41)45)52-40-16-8-4-12-32(40)46(34)26-18-20-30-38(22-26)50-36-14-6-2-10-28(36)44(30)48/h1-24H
InChIKeyBIURPFBIOQSKFE-UHFFFAOYSA-N
MW708.82 g/mol
LogP11.65
Rot. Bonds2

About 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one

3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one (PubChem CID 130396337) has the molecular formula C44H24N2O4S2 and a molecular weight of 708.82 g/mol. Its IUPAC name is 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one.

Molecular Properties

Compound Name3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one
PubChem CID130396337
Molecular FormulaC44H24N2O4S2
Molecular Weight708.82 g/mol
Exact Mass708.12
IUPAC Name3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(=O)c5ccccc5oc4c3)ccc12
InChIInChI=1S/C44H24N2O4S2/c47-43-27-9-1-5-13-35(27)49-37-21-25(17-19-29(37)43)45-31-11-3-7-15-39(31)51-41-24-34-42(23-33(41)45)52-40-16-8-4-12-32(40)46(34)26-18-20-30-38(22-26)50-36-14-6-2-10-28(36)44(30)48/h1-24H
InChIKeyBIURPFBIOQSKFE-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

2-[14-(9-oxothioxanthen-2-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]thioxanthen-9-one
CID 130396383
ethane;10-phenylacridin-9-one;thioxanthen-9-one;xanthen-9-one
CID 161285651
3-[4-(2-carbazol-9-yl-7-phenylcarbazol-9-yl)phenyl]xanthen-9-one
CID 142288913
9-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]xanthen-14-one
CID 164850101
3-[4-[3,6-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288428
10-carbazol-9-yl-7,12-dihydronaphtho[2,3-b]xanthen-14-one
CID 164850216
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
9-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)carbazole
CID 146664194
9-(7-dibenzofuran-3-yldibenzothiophen-2-yl)carbazole
CID 170278114
9-(9-dibenzofuran-3-yldibenzothiophen-3-yl)carbazole
CID 170688529
3-dibenzofuran-2-yl-9-(7-dibenzothiophen-3-yldibenzofuran-2-yl)carbazole
CID 170688567
12-dibenzofuran-3-yl-11-phenylindolo[2,3-a]carbazole;12-dibenzothiophen-2-yl-11-phenylindolo[2,3-a]carbazole;12-dibenzothiophen-3-yl-11-phenylindolo[2,3-a]carbazole
CID 158708574

Frequently Asked Questions

What is the IUPAC name of 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one?
The IUPAC name of 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one (CID 130396337) is 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one.
What is the SMILES notation for 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one?
The canonical SMILES for 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one is O=c1c2ccccc2oc2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(=O)c5ccccc5oc4c3)ccc12.
What is the InChIKey of 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one?
The InChIKey is BIURPFBIOQSKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O4S2/c47-43-27-9-1-5-13-35(27)49-37-21-25(17-19-29(37)43)45-31-11-3-7-15-39(31)51-41-24-34-42(23-33(41)45)52-40-16-8-4-12-32(40)46(34)26-18-20-30-38(22-26)50-36-14-6-2-10-28(36)44(30)48/h1-24H.
What are the key properties of 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one?
3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-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 3-[14-(9-oxoxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]xanthen-9-one is sourced from PubChem (CID 130396337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).