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

C23H12N3O8S2+ — CID 10699083

IUPAC2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2c1sc(-c2ccccc2)c[s+]1
InChIInChI=1S/C23H11N3O8S2/c27-22(28)16-8-12(24(29)30)6-14-19(16)21-15(7-13(25(31)32)9-17(21)26(33)34)20(14)23-35-10-18(36-23)11-4-2-1-3-5-11/h1-10,20H/p+1
InChIKeyBGZLUFBYTXJJNW-UHFFFAOYSA-O
MW522.50 g/mol
LogP6.34
Rot. Bonds6

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

2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid (PubChem CID 10699083) has the molecular formula C23H12N3O8S2+ and a molecular weight of 522.50 g/mol. Its IUPAC name is 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid.

Molecular Properties

Compound Name2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
PubChem CID10699083
Molecular FormulaC23H12N3O8S2+
Molecular Weight522.50 g/mol
Exact Mass522.01
IUPAC Name2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2c1sc(-c2ccccc2)c[s+]1
InChIInChI=1S/C23H11N3O8S2/c27-22(28)16-8-12(24(29)30)6-14-19(16)21-15(7-13(25(31)32)9-17(21)26(33)34)20(14)23-35-10-18(36-23)11-4-2-1-3-5-11/h1-10,20H/p+1
InChIKeyBGZLUFBYTXJJNW-UHFFFAOYSA-O
XLogP6.34
TPSA166.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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
5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium
CID 10770198
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
CID 6050404
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
CID 2750069
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
The IUPAC name of 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid (CID 10699083) is 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid.
What is the SMILES notation for 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
The canonical SMILES for 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2c1sc(-c2ccccc2)c[s+]1.
What is the InChIKey of 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
The InChIKey is BGZLUFBYTXJJNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H11N3O8S2/c27-22(28)16-8-12(24(29)30)6-14-19(16)21-15(7-13(25(31)32)9-17(21)26(33)34)20(14)23-35-10-18(36-23)11-4-2-1-3-5-11/h1-10,20H/p+1.
What are the key properties of 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid?
2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid has a molecular weight of 522.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid is sourced from PubChem (CID 10699083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).