2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole

C18H8N4O8S3 — CID 10744114

IUPAC2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C1SC2=C(CSC2)S1
InChIInChI=1S/C18H8N4O8S3/c23-19(24)7-1-9-15(18-32-13-5-31-6-14(13)33-18)10-2-8(20(25)26)4-12(22(29)30)17(10)16(9)11(3-7)21(27)28/h1-4H,5-6H2
InChIKeyPVSVZBJNGLLIDO-UHFFFAOYSA-N
MW504.48 g/mol
LogP5.46
Rot. Bonds4

About 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole

2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole (PubChem CID 10744114) has the molecular formula C18H8N4O8S3 and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole.

Molecular Properties

Compound Name2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole
PubChem CID10744114
Molecular FormulaC18H8N4O8S3
Molecular Weight504.48 g/mol
Exact Mass503.95
IUPAC Name2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C1SC2=C(CSC2)S1
InChIInChI=1S/C18H8N4O8S3/c23-19(24)7-1-9-15(18-32-13-5-31-6-14(13)33-18)10-2-8(20(25)26)4-12(22(29)30)17(10)16(9)11(3-7)21(27)28/h1-4H,5-6H2
InChIKeyPVSVZBJNGLLIDO-UHFFFAOYSA-N
XLogP5.46
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1,3,7,9-tetranitrothianthrene
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9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775540
2-methyl-1,3,5-trinitrobenzene
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calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
CID 88625118

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole?
The IUPAC name of 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole (CID 10744114) is 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole.
What is the SMILES notation for 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole?
The canonical SMILES for 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C1SC2=C(CSC2)S1.
What is the InChIKey of 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole?
The InChIKey is PVSVZBJNGLLIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4O8S3/c23-19(24)7-1-9-15(18-32-13-5-31-6-14(13)33-18)10-2-8(20(25)26)4-12(22(29)30)17(10)16(9)11(3-7)21(27)28/h1-4H,5-6H2.
What are the key properties of 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole?
2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole has a molecular weight of 504.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole is sourced from PubChem (CID 10744114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).