methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate

C24H13N3O8S2 — CID 6050404

IUPACmethyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C1\C=C(c2ccccc2)SS1
InChIInChI=1S/C24H13N3O8S2/c1-35-24(28)17-9-13(25(29)30)7-15-21(20-11-19(36-37-20)12-5-3-2-4-6-12)16-8-14(26(31)32)10-18(27(33)34)23(16)22(15)17/h2-11H,1H3/b21-20+
InChIKeyXOYGDRLMLXVKAE-QZQOTICOSA-N
MW535.52 g/mol
LogP6.37
Rot. Bonds5

About methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate

methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate (PubChem CID 6050404) has the molecular formula C24H13N3O8S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate.

Molecular Properties

Compound Namemethyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
PubChem CID6050404
Molecular FormulaC24H13N3O8S2
Molecular Weight535.52 g/mol
Exact Mass535.01
IUPAC Namemethyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C1\C=C(c2ccccc2)SS1
InChIInChI=1S/C24H13N3O8S2/c1-35-24(28)17-9-13(25(29)30)7-15-21(20-11-19(36-37-20)12-5-3-2-4-6-12)16-8-14(26(31)32)10-18(27(33)34)23(16)22(15)17/h2-11H,1H3/b21-20+
InChIKeyXOYGDRLMLXVKAE-QZQOTICOSA-N
XLogP6.37
TPSA155.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile
CID 10647505
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
CID 135024818
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate
CID 135025171
2-(2,4-dinitro-6-phenylanilino)ethanol
CID 156539237
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
CID 6051228
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
CID 3114970
methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307

Frequently Asked Questions

What is the IUPAC name of methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate?
The IUPAC name of methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate (CID 6050404) is methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate.
What is the SMILES notation for methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate?
The canonical SMILES for methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate is COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C1\C=C(c2ccccc2)SS1.
What is the InChIKey of methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate?
The InChIKey is XOYGDRLMLXVKAE-QZQOTICOSA-N. The full InChI is InChI=1S/C24H13N3O8S2/c1-35-24(28)17-9-13(25(29)30)7-15-21(20-11-19(36-37-20)12-5-3-2-4-6-12)16-8-14(26(31)32)10-18(27(33)34)23(16)22(15)17/h2-11H,1H3/b21-20+.
What are the key properties of methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate?
methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate is sourced from PubChem (CID 6050404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).