thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide

C30H25BBr3N6Tl — CID 139128785

IUPACthallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1c(Br)c(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)c(Br)c1C)n1nc(-c2ccccc2)c(Br)c1C.[Tl+]
InChIInChI=1S/C30H25BBr3N6.Tl/c1-19-25(32)28(22-13-7-4-8-14-22)35-38(19)31(39-20(2)26(33)29(36-39)23-15-9-5-10-16-23)40-21(3)27(34)30(37-40)24-17-11-6-12-18-24;/h4-18,31H,1-3H3;/q-1;+1
InChIKeyAEHADKBLMQYJRB-UHFFFAOYSA-N
MW924.48 g/mol
LogP7.77
Rot. Bonds6

About thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide

thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139128785) has the molecular formula C30H25BBr3N6Tl and a molecular weight of 924.48 g/mol. Its IUPAC name is thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namethallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139128785
Molecular FormulaC30H25BBr3N6Tl
Molecular Weight924.48 g/mol
Exact Mass921.95
IUPAC Namethallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1c(Br)c(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)c(Br)c1C)n1nc(-c2ccccc2)c(Br)c1C.[Tl+]
InChIInChI=1S/C30H25BBr3N6.Tl/c1-19-25(32)28(22-13-7-4-8-14-22)35-38(19)31(39-20(2)26(33)29(36-39)23-15-9-5-10-16-23)40-21(3)27(34)30(37-40)24-17-11-6-12-18-24;/h4-18,31H,1-3H3;/q-1;+1
InChIKeyAEHADKBLMQYJRB-UHFFFAOYSA-N
XLogP7.77
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.48
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139128785) is thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1c(Br)c(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)c(Br)c1C)n1nc(-c2ccccc2)c(Br)c1C.[Tl+].
What is the InChIKey of thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is AEHADKBLMQYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BBr3N6.Tl/c1-19-25(32)28(22-13-7-4-8-14-22)35-38(19)31(39-20(2)26(33)29(36-39)23-15-9-5-10-16-23)40-21(3)27(34)30(37-40)24-17-11-6-12-18-24;/h4-18,31H,1-3H3;/q-1;+1.
What are the key properties of thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 924.48 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139128785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).