dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate

C23H19N2O4+ — CID 12743905

IUPACdimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate
SMILESCOC(=O)C(=C1c2ccccc2-c2ccccc21)C(C(=O)OC)=[N+]1C=CC=CN1
InChIInChI=1S/C23H18N2O4/c1-28-22(26)20(21(23(27)29-2)25-14-8-7-13-24-25)19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-14H,1-2H3/p+1
InChIKeyMUXTYHZGZWFLJW-UHFFFAOYSA-O
MW387.42 g/mol
LogP2.81
Rot. Bonds3

About dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate

dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate (PubChem CID 12743905) has the molecular formula C23H19N2O4+ and a molecular weight of 387.42 g/mol. Its IUPAC name is dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate
PubChem CID12743905
Molecular FormulaC23H19N2O4+
Molecular Weight387.42 g/mol
Exact Mass387.13
IUPAC Namedimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate
SMILESCOC(=O)C(=C1c2ccccc2-c2ccccc21)C(C(=O)OC)=[N+]1C=CC=CN1
InChIInChI=1S/C23H18N2O4/c1-28-22(26)20(21(23(27)29-2)25-14-8-7-13-24-25)19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-14H,1-2H3/p+1
InChIKeyMUXTYHZGZWFLJW-UHFFFAOYSA-O
XLogP2.81
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate?
The IUPAC name of dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate (CID 12743905) is dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate.
What is the SMILES notation for dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate?
The canonical SMILES for dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate is COC(=O)C(=C1c2ccccc2-c2ccccc21)C(C(=O)OC)=[N+]1C=CC=CN1.
What is the InChIKey of dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate?
The InChIKey is MUXTYHZGZWFLJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O4/c1-28-22(26)20(21(23(27)29-2)25-14-8-7-13-24-25)19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-14H,1-2H3/p+1.
What are the key properties of dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate?
dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate has a molecular weight of 387.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoren-9-ylidene-3-(1H-pyridazin-2-ium-2-ylidene)butanedioate is sourced from PubChem (CID 12743905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).