2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid

C23H13N2O6SSe+ — CID 10793946

IUPAC2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2c1[s+]c(-c2ccccc2)c[se]1
InChIInChI=1S/C23H12N2O6SSe/c26-22(27)18-10-14(25(30)31)9-17-20(18)15-7-6-13(24(28)29)8-16(15)21(17)23-32-19(11-33-23)12-4-2-1-3-5-12/h1-11,21H/p+1
InChIKeyVXOPYPUFKUITQQ-UHFFFAOYSA-O
MW524.39 g/mol
LogP5.43
Rot. Bonds5

About 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid

2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid (PubChem CID 10793946) has the molecular formula C23H13N2O6SSe+ and a molecular weight of 524.39 g/mol. Its IUPAC name is 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid.

Molecular Properties

Compound Name2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
PubChem CID10793946
Molecular FormulaC23H13N2O6SSe+
Molecular Weight524.39 g/mol
Exact Mass524.97
IUPAC Name2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2c1[s+]c(-c2ccccc2)c[se]1
InChIInChI=1S/C23H12N2O6SSe/c26-22(27)18-10-14(25(30)31)9-17-20(18)15-7-6-13(24(28)29)8-16(15)21(17)23-32-19(11-33-23)12-4-2-1-3-5-12/h1-11,21H/p+1
InChIKeyVXOPYPUFKUITQQ-UHFFFAOYSA-O
XLogP5.43
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium
CID 10770198
2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
CID 10699083
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
5-nitro-2-phenylbenzoyl chloride
CID 21406523
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
CID 161054765
CID 161054765
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2-iodo-5-nitrobenzoic acid
CID 3848745
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701

Frequently Asked Questions

What is the IUPAC name of 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
The IUPAC name of 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid (CID 10793946) is 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid.
What is the SMILES notation for 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
The canonical SMILES for 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2c1[s+]c(-c2ccccc2)c[se]1.
What is the InChIKey of 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
The InChIKey is VXOPYPUFKUITQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H12N2O6SSe/c26-22(27)18-10-14(25(30)31)9-17-20(18)15-7-6-13(24(28)29)8-16(15)21(17)23-32-19(11-33-23)12-4-2-1-3-5-12/h1-11,21H/p+1.
What are the key properties of 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid has a molecular weight of 524.39 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dinitro-9-(5-phenyl-1,3-thiaselenol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid is sourced from PubChem (CID 10793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).