tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)

C16H20BN8Tl — CID 139130339

IUPACtetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)
SMILESCc1cn([B-](n2cnc(C)c2)(n2cnc(C)c2)n2cnc(C)c2)cn1.[Tl+]
InChIInChI=1S/C16H20BN8.Tl/c1-13-5-22(9-18-13)17(23-6-14(2)19-10-23,24-7-15(3)20-11-24)25-8-16(4)21-12-25;/h5-12H,1-4H3;/q-1;+1
InChIKeyIINBJWNVXQDVPQ-UHFFFAOYSA-N
MW539.59 g/mol
LogP1.25
Rot. Bonds4

About tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)

tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+) (PubChem CID 139130339) has the molecular formula C16H20BN8Tl and a molecular weight of 539.59 g/mol. Its IUPAC name is tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+).

Molecular Properties

Compound Nametetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)
PubChem CID139130339
Molecular FormulaC16H20BN8Tl
Molecular Weight539.59 g/mol
Exact Mass540.16
IUPAC Nametetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)
SMILESCc1cn([B-](n2cnc(C)c2)(n2cnc(C)c2)n2cnc(C)c2)cn1.[Tl+]
InChIInChI=1S/C16H20BN8.Tl/c1-13-5-22(9-18-13)17(23-6-14(2)19-10-23,24-7-15(3)20-11-24)25-8-16(4)21-12-25;/h5-12H,1-4H3;/q-1;+1
InChIKeyIINBJWNVXQDVPQ-UHFFFAOYSA-N
XLogP1.25
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)?
The IUPAC name of tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+) (CID 139130339) is tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+).
What is the SMILES notation for tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)?
The canonical SMILES for tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+) is Cc1cn([B-](n2cnc(C)c2)(n2cnc(C)c2)n2cnc(C)c2)cn1.[Tl+].
What is the InChIKey of tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)?
The InChIKey is IINBJWNVXQDVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN8.Tl/c1-13-5-22(9-18-13)17(23-6-14(2)19-10-23,24-7-15(3)20-11-24)25-8-16(4)21-12-25;/h5-12H,1-4H3;/q-1;+1.
What are the key properties of tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+)?
tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+) has a molecular weight of 539.59 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylimidazol-1-yl)boranuide;thallium(1+) is sourced from PubChem (CID 139130339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).