tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride

C91H91B4FN26O25 — CID 139783849

IUPACtridecakis(4-methoxybenzenediazonium);tetraborate;fluoride
SMILESCOc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C7H7N2O.4BO3.FH/c13*1-10-7-4-2-6(9-8)3-5-7;4*2-1(3)4;/h13*2-5H,1H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyDVLYPYSKNRXFDA-UHFFFAOYSA-M
MW2011.13 g/mol
LogP9.55
Rot. Bonds13

About tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride

tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride (PubChem CID 139783849) has the molecular formula C91H91B4FN26O25 and a molecular weight of 2011.13 g/mol. Its IUPAC name is tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride.

Molecular Properties

Compound Nametridecakis(4-methoxybenzenediazonium);tetraborate;fluoride
PubChem CID139783849
Molecular FormulaC91H91B4FN26O25
Molecular Weight2011.13 g/mol
Exact Mass2010.70
IUPAC Nametridecakis(4-methoxybenzenediazonium);tetraborate;fluoride
SMILESCOc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C7H7N2O.4BO3.FH/c13*1-10-7-4-2-6(9-8)3-5-7;4*2-1(3)4;/h13*2-5H,1H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyDVLYPYSKNRXFDA-UHFFFAOYSA-M
XLogP9.55
TPSA762.66 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds13
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.13
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dihydrogen borate;4-methoxybenzenediazonium
CID 173109406
zinc;bis(4-(4-methoxyanilino)benzenediazonium);tetrachloride
CID 6453830
4-methoxybenzenediazonium;1-methyl-4-oxidoperoxysulfanylbenzene
CID 91358781
1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173452430
dipotassium;(4-methoxyphenyl)-dioxidoborane
CID 163211684
3-methoxybenzenediazonium
CID 11636885
4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]benzenediazonium
CID 18996875
1-diaminoboranyl-4-methoxybenzene
CID 174068514
3,4-dimethoxybenzenediazonium chloride
CID 15840191
octakis(bis(4-methoxyphenyl)iodanium);tetrakis(fluoro(dioxido)borane)
CID 173216110
ethane;4-methoxyaniline
CID 144603339
4-methoxyaniline;hydrobromide
CID 518270

Frequently Asked Questions

What is the IUPAC name of tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride?
The IUPAC name of tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride (CID 139783849) is tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride.
What is the SMILES notation for tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride?
The canonical SMILES for tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride is COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.COc1ccc([N+]#N)cc1.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride?
The InChIKey is DVLYPYSKNRXFDA-UHFFFAOYSA-M. The full InChI is InChI=1S/13C7H7N2O.4BO3.FH/c13*1-10-7-4-2-6(9-8)3-5-7;4*2-1(3)4;/h13*2-5H,1H3;;;;;1H/q13*+1;4*-3;/p-1.
What are the key properties of tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride?
tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride has a molecular weight of 2011.13 g/mol, XLogP of 9.55, 13 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tridecakis(4-methoxybenzenediazonium);tetraborate;fluoride is sourced from PubChem (CID 139783849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).