acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid

C42H42N2O24 — CID 163890224

IUPACacetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid
SMILESC.C.CC(=O)O.CC(=O)OC1c2ccccc2-c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.[N-]=[N+]=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C15H12O2.C13H8N2.5C2H2O4.C2H4O2.2CH4/c1-10(16)17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;14-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;5*3-1(4)2(5)6;1-2(3)4;;/h2-9,15H,1H3;1-8H;5*(H,3,4)(H,5,6);1H3,(H,3,4);2*1H4
InChIKeyRIWUCXPCOFPRJV-UHFFFAOYSA-N
MW958.79 g/mol
LogP3.19
Rot. Bonds1

About acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid

acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid (PubChem CID 163890224) has the molecular formula C42H42N2O24 and a molecular weight of 958.79 g/mol. Its IUPAC name is acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid.

Molecular Properties

Compound Nameacetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid
PubChem CID163890224
Molecular FormulaC42H42N2O24
Molecular Weight958.79 g/mol
Exact Mass958.21
IUPAC Nameacetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid
SMILESC.C.CC(=O)O.CC(=O)OC1c2ccccc2-c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.[N-]=[N+]=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C15H12O2.C13H8N2.5C2H2O4.C2H4O2.2CH4/c1-10(16)17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;14-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;5*3-1(4)2(5)6;1-2(3)4;;/h2-9,15H,1H3;1-8H;5*(H,3,4)(H,5,6);1H3,(H,3,4);2*1H4
InChIKeyRIWUCXPCOFPRJV-UHFFFAOYSA-N
XLogP3.19
TPSA473.00 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.79
LogP ≤ 53.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid?
The IUPAC name of acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid (CID 163890224) is acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid.
What is the SMILES notation for acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid?
The canonical SMILES for acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid is C.C.CC(=O)O.CC(=O)OC1c2ccccc2-c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.[N-]=[N+]=C1c2ccccc2-c2ccccc21.
What is the InChIKey of acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid?
The InChIKey is RIWUCXPCOFPRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.C13H8N2.5C2H2O4.C2H4O2.2CH4/c1-10(16)17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;14-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;5*3-1(4)2(5)6;1-2(3)4;;/h2-9,15H,1H3;1-8H;5*(H,3,4)(H,5,6);1H3,(H,3,4);2*1H4.
What are the key properties of acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid?
acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid has a molecular weight of 958.79 g/mol, XLogP of 3.19, 1 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-diazofluorene;9H-fluoren-9-yl acetate;methane;oxalic acid is sourced from PubChem (CID 163890224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).