5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium

C22H12N3O6SSe+ — CID 10770198

IUPAC5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1[s+]c(-c3ccccc3)c[se]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C22H12N3O6SSe/c26-23(27)13-6-7-15-16(8-13)21(22-32-19(11-33-22)12-4-2-1-3-5-12)17-9-14(24(28)29)10-18(20(15)17)25(30)31/h1-11,21H/q+1
InChIKeyGIIVYXJVHNBASG-UHFFFAOYSA-N
MW525.38 g/mol
LogP5.64
Rot. Bonds5

About 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium

5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium (PubChem CID 10770198) has the molecular formula C22H12N3O6SSe+ and a molecular weight of 525.38 g/mol. Its IUPAC name is 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium.

Molecular Properties

Compound Name5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium
PubChem CID10770198
Molecular FormulaC22H12N3O6SSe+
Molecular Weight525.38 g/mol
Exact Mass525.96
IUPAC Name5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1[s+]c(-c3ccccc3)c[se]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C22H12N3O6SSe/c26-23(27)13-6-7-15-16(8-13)21(22-32-19(11-33-22)12-4-2-1-3-5-12)17-9-14(24(28)29)10-18(20(15)17)25(30)31/h1-11,21H/q+1
InChIKeyGIIVYXJVHNBASG-UHFFFAOYSA-N
XLogP5.64
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
CID 10793946
2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
CID 10699083
1,3,7-trinitrofluoren-9-one
CID 3117442
2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile
CID 90708886
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
5-nitro-2-phenylbenzoyl chloride
CID 21406523
1,3,7-trinitrodibenzothiophene 5-oxide
CID 139879502
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
copper;2,4,7-trinitro-9H-fluorene
CID 174761143
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium?
The IUPAC name of 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium (CID 10770198) is 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium.
What is the SMILES notation for 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium?
The canonical SMILES for 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium is O=[N+]([O-])c1ccc2c(c1)C(c1[s+]c(-c3ccccc3)c[se]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2.
What is the InChIKey of 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium?
The InChIKey is GIIVYXJVHNBASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N3O6SSe/c26-23(27)13-6-7-15-16(8-13)21(22-32-19(11-33-22)12-4-2-1-3-5-12)17-9-14(24(28)29)10-18(20(15)17)25(30)31/h1-11,21H/q+1.
What are the key properties of 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium?
5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium has a molecular weight of 525.38 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium is sourced from PubChem (CID 10770198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).