4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene

C21H20N6O5S — CID 10671969

IUPAC4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene
SMILESCOc1ccc(C2C3SC4=NCCCCN4C3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H20N6O5S/c1-32-15-7-4-13(5-8-15)18-19-20(24-11-3-2-10-22-21(24)33-19)23-25(18)16-9-6-14(26(28)29)12-17(16)27(30)31/h4-9,12,18-19H,2-3,10-11H2,1H3
InChIKeyWUNVGCYVBALOFI-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.95
Rot. Bonds5

About 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene

4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene (PubChem CID 10671969) has the molecular formula C21H20N6O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene
PubChem CID10671969
Molecular FormulaC21H20N6O5S
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Name4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene
SMILESCOc1ccc(C2C3SC4=NCCCCN4C3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H20N6O5S/c1-32-15-7-4-13(5-8-15)18-19-20(24-11-3-2-10-22-21(24)33-19)23-25(18)16-9-6-14(26(28)29)12-17(16)27(30)31/h4-9,12,18-19H,2-3,10-11H2,1H3
InChIKeyWUNVGCYVBALOFI-UHFFFAOYSA-N
XLogP3.95
TPSA126.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

4-[(5R,6R)-4-(2,4-dinitrophenyl)-10-(4-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
CID 100933195
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
CID 4782582
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
CID 11034304
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
(5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137121098
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene?
The IUPAC name of 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene (CID 10671969) is 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene.
What is the SMILES notation for 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene?
The canonical SMILES for 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene is COc1ccc(C2C3SC4=NCCCCN4C3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene?
The InChIKey is WUNVGCYVBALOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5S/c1-32-15-7-4-13(5-8-15)18-19-20(24-11-3-2-10-22-21(24)33-19)23-25(18)16-9-6-14(26(28)29)12-17(16)27(30)31/h4-9,12,18-19H,2-3,10-11H2,1H3.
What are the key properties of 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene?
4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene has a molecular weight of 468.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-7-thia-1,3,4,9-tetrazatricyclo[6.5.0.02,6]trideca-2,8-diene is sourced from PubChem (CID 10671969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).