3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one

C38H23NOS — CID 121337058

IUPAC3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)ccc12
InChIInChI=1S/C38H23NOS/c40-37-27-13-3-10-20-35(27)41-36-23-24(21-22-28(36)37)39-33-18-8-6-16-31(33)38(32-17-7-9-19-34(32)39)29-14-4-1-11-25(29)26-12-2-5-15-30(26)38/h1-23H
InChIKeyNYOLJVJQJXANAG-UHFFFAOYSA-N
MW541.68 g/mol
LogP9.56
Rot. Bonds1

About 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one

3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one (PubChem CID 121337058) has the molecular formula C38H23NOS and a molecular weight of 541.68 g/mol. Its IUPAC name is 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one.

Molecular Properties

Compound Name3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
PubChem CID121337058
Molecular FormulaC38H23NOS
Molecular Weight541.68 g/mol
Exact Mass541.15
IUPAC Name3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)ccc12
InChIInChI=1S/C38H23NOS/c40-37-27-13-3-10-20-35(27)41-36-23-24(21-22-28(36)37)39-33-18-8-6-16-31(33)38(32-17-7-9-19-34(32)39)29-14-4-1-11-25(29)26-12-2-5-15-30(26)38/h1-23H
InChIKeyNYOLJVJQJXANAG-UHFFFAOYSA-N
XLogP9.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
CID 130396356
3',6'-ditert-butyl-10'-phenylspiro[14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-acridine]-21-one
CID 164838766
14-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130463204
3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
CID 164757627
3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one;3-[11,11,22,22-tetramethyl-15-(9-oxothioxanthen-3-yl)-4,15-diaza-11,22-disilapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaen-4-yl]thioxanthen-9-one;3-[7,7,14,14-tetramethyl-5-(9-oxothioxanthen-3-yl)quinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
CID 159353540
14-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130262419
3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one
CID 121420443
3-(9-dibenzofuran-3-ylcarbazol-3-yl)-10-dibenzothiophen-3-ylspiro[acridine-9,9'-fluorene]
CID 129306364
14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
CID 177277973
10,10-diphenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
CID 164838771
N-dibenzothiophen-2-yl-N,10-diphenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309219
10,10'-bis(4-dibenzothiophen-1-ylphenyl)-2-phenyl-9,9'-spirobi[acridine]
CID 118465174

Frequently Asked Questions

What is the IUPAC name of 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one?
The IUPAC name of 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one (CID 121337058) is 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one.
What is the SMILES notation for 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one?
The canonical SMILES for 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one is O=c1c2ccccc2sc2cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)ccc12.
What is the InChIKey of 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one?
The InChIKey is NYOLJVJQJXANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NOS/c40-37-27-13-3-10-20-35(27)41-36-23-24(21-22-28(36)37)39-33-18-8-6-16-31(33)38(32-17-7-9-19-34(32)39)29-14-4-1-11-25(29)26-12-2-5-15-30(26)38/h1-23H.
What are the key properties of 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one?
3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one has a molecular weight of 541.68 g/mol, XLogP of 9.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one is sourced from PubChem (CID 121337058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).