dodecakis(1H-indazole-4-diazonium);tetraborate

C84H60B4N48O12 — CID 160905945

IUPACdodecakis(1H-indazole-4-diazonium);tetraborate
SMILESN#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/12C7H5N4.4BO3/c12*8-10-6-2-1-3-7-5(6)4-9-11-7;4*2-1(3)4/h12*1-4H,(H,9,11);;;;/q12*+1;4*-3
InChIKeySQDHHHWUVYUONT-UHFFFAOYSA-N
MW1976.98 g/mol
LogP8.78
Rot. Bonds

About dodecakis(1H-indazole-4-diazonium);tetraborate

dodecakis(1H-indazole-4-diazonium);tetraborate (PubChem CID 160905945) has the molecular formula C84H60B4N48O12 and a molecular weight of 1976.98 g/mol. Its IUPAC name is dodecakis(1H-indazole-4-diazonium);tetraborate.

Molecular Properties

Compound Namedodecakis(1H-indazole-4-diazonium);tetraborate
PubChem CID160905945
Molecular FormulaC84H60B4N48O12
Molecular Weight1976.98 g/mol
Exact Mass1976.59
IUPAC Namedodecakis(1H-indazole-4-diazonium);tetraborate
SMILESN#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/12C7H5N4.4BO3/c12*8-10-6-2-1-3-7-5(6)4-9-11-7;4*2-1(3)4/h12*1-4H,(H,9,11);;;;/q12*+1;4*-3
InChIKeySQDHHHWUVYUONT-UHFFFAOYSA-N
XLogP8.78
TPSA958.68 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.98
LogP ≤ 58.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

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

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Dibromidotetrakis(1H-indazole-kappaN^2^)copper(II)
CID 139074170
Benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
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tris(1H-indazole);1H-indazol-2-ium;tetrachlororuthenium
CID 157410325
sodium;hydride;tetrakis(1H-indazole);tetrachlororuthenium;trichlororuthenium;hydrate
CID 157438317
1H-indazol-4-amine;1H-indazole-4-diazonium;methane;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride
CID 157662279
dicesium;tetrakis(1H-indazole);1H-indazol-2-ium;bis(tetrachlororuthenium);chloride
CID 157682673
hexakis(1H-indazole);methane;oxolane;tetrachlororuthenium;trichlororuthenium
CID 157707532
1H-indazol-4-amine;1H-indazole-4-diazonium;1H-indazol-4-ylboronic acid;2-methyl-3-nitroaniline;4-nitro-1H-indazole;trifluoroborane;fluoride
CID 158261458
sodium;tetrakis(1H-indazole);1H-indazol-2-ium;bis(tetrachlororuthenium)
CID 158895508

Frequently Asked Questions

What is the IUPAC name of dodecakis(1H-indazole-4-diazonium);tetraborate?
The IUPAC name of dodecakis(1H-indazole-4-diazonium);tetraborate (CID 160905945) is dodecakis(1H-indazole-4-diazonium);tetraborate.
What is the SMILES notation for dodecakis(1H-indazole-4-diazonium);tetraborate?
The canonical SMILES for dodecakis(1H-indazole-4-diazonium);tetraborate is N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.N#[N+]c1cccc2[nH]ncc12.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of dodecakis(1H-indazole-4-diazonium);tetraborate?
The InChIKey is SQDHHHWUVYUONT-UHFFFAOYSA-N. The full InChI is InChI=1S/12C7H5N4.4BO3/c12*8-10-6-2-1-3-7-5(6)4-9-11-7;4*2-1(3)4/h12*1-4H,(H,9,11);;;;/q12*+1;4*-3.
What are the key properties of dodecakis(1H-indazole-4-diazonium);tetraborate?
dodecakis(1H-indazole-4-diazonium);tetraborate has a molecular weight of 1976.98 g/mol, XLogP of 8.78, 0 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(1H-indazole-4-diazonium);tetraborate is sourced from PubChem (CID 160905945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).