3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one

C38H23NO2S — CID 121337039

IUPAC3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
SMILESO=c1c2ccccc2oc2cc(N3c4ccccc4C4(c5ccccc5Sc5ccccc54)c4ccccc43)ccc12
InChIInChI=1S/C38H23NO2S/c40-37-25-11-1-8-18-33(25)41-34-23-24(21-22-26(34)37)39-31-16-6-2-12-27(31)38(28-13-3-7-17-32(28)39)29-14-4-9-19-35(29)42-36-20-10-5-15-30(36)38/h1-23H
InChIKeyIBCWDIZDAWRNRR-UHFFFAOYSA-N
MW557.67 g/mol
LogP9.58
Rot. Bonds1

About 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one

3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one (PubChem CID 121337039) has the molecular formula C38H23NO2S and a molecular weight of 557.67 g/mol. Its IUPAC name is 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one.

Molecular Properties

Compound Name3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
PubChem CID121337039
Molecular FormulaC38H23NO2S
Molecular Weight557.67 g/mol
Exact Mass557.14
IUPAC Name3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
SMILESO=c1c2ccccc2oc2cc(N3c4ccccc4C4(c5ccccc5Sc5ccccc54)c4ccccc43)ccc12
InChIInChI=1S/C38H23NO2S/c40-37-25-11-1-8-18-33(25)41-34-23-24(21-22-26(34)37)39-31-16-6-2-12-27(31)38(28-13-3-7-17-32(28)39)29-14-4-9-19-35(29)42-36-20-10-5-15-30(36)38/h1-23H
InChIKeyIBCWDIZDAWRNRR-UHFFFAOYSA-N
XLogP9.58
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-di(spiro[acridine-9,9'-thioxanthene]-10-yl)xanthen-9-one;3-[4-(2'-propan-2-ylspiro[acridine-9,9'-thioxanthene]-10-yl)phenyl]xanthen-9-one;3-(2'-propan-2-ylspiro[acridine-9,9'-thioxanthene]-10-yl)xanthen-9-one;3-[4-(2'-propan-2-ylspiro[acridine-9,9'-xanthene]-10-yl)phenyl]xanthen-9-one;3-(2'-propan-2-ylspiro[acridine-9,9'-xanthene]-10-yl)xanthen-9-one;3-(4-spiro[acridine-9,9'-thioxanthene]-10-ylphenyl)xanthen-9-one;3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
CID 159218608
10'-phenylspiro[10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]
CID 134351785
2-phenothiazin-10-ylxanthen-9-one
CID 130397701
3-(9,9-dimethylacridin-10-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765363
21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene]
CID 177278421
14-[7-(10-oxa-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-10-oxa-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459653
2-tert-butyl-10'-dibenzofuran-3-yl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 176670412
2-phenoxazin-10-ylchromeno[3,2-b]xanthene-12,14-dione
CID 164765277
3-(9,9-dimethylacridin-10-yl)-6,13-dimethylchromeno[3,2-b]xanthene-12,14-dione
CID 164765311
3-(9,9-dimethylacridin-10-yl)-6-(10,10-dimethyl-9H-anthracen-9-yl)xanthen-9-one
CID 121337021
10-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]sulfonylphenyl]-9,9-dimethylacridine;3-(9,9-dimethylacridin-10-yl)xanthen-9-one;5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine;10-phenylspiro[acridine-9,10'-anthracene]-9'-one
CID 159708858
3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
CID 121337058

Frequently Asked Questions

What is the IUPAC name of 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one?
The IUPAC name of 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one (CID 121337039) is 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one.
What is the SMILES notation for 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one?
The canonical SMILES for 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one is O=c1c2ccccc2oc2cc(N3c4ccccc4C4(c5ccccc5Sc5ccccc54)c4ccccc43)ccc12.
What is the InChIKey of 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one?
The InChIKey is IBCWDIZDAWRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NO2S/c40-37-25-11-1-8-18-33(25)41-34-23-24(21-22-26(34)37)39-31-16-6-2-12-27(31)38(28-13-3-7-17-32(28)39)29-14-4-9-19-35(29)42-36-20-10-5-15-30(36)38/h1-23H.
What are the key properties of 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one?
3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one has a molecular weight of 557.67 g/mol, XLogP of 9.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one is sourced from PubChem (CID 121337039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).