thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide

C33H34BN6Tl — CID 139131050

IUPACthallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
SMILESCc1cc(Cc2ccccc2)nn1[BH-](n1nc(Cc2ccccc2)cc1C)n1nc(Cc2ccccc2)cc1C.[Tl+]
InChIInChI=1S/C33H34BN6.Tl/c1-25-19-31(22-28-13-7-4-8-14-28)35-38(25)34(39-26(2)20-32(36-39)23-29-15-9-5-10-16-29)40-27(3)21-33(37-40)24-30-17-11-6-12-18-30;/h4-21,34H,22-24H2,1-3H3;/q-1;+1
InChIKeyFFYPSYURSRXZBL-UHFFFAOYSA-N
MW729.87 g/mol
LogP5.25
Rot. Bonds9

About thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide

thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide (PubChem CID 139131050) has the molecular formula C33H34BN6Tl and a molecular weight of 729.87 g/mol. Its IUPAC name is thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namethallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
PubChem CID139131050
Molecular FormulaC33H34BN6Tl
Molecular Weight729.87 g/mol
Exact Mass730.27
IUPAC Namethallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
SMILESCc1cc(Cc2ccccc2)nn1[BH-](n1nc(Cc2ccccc2)cc1C)n1nc(Cc2ccccc2)cc1C.[Tl+]
InChIInChI=1S/C33H34BN6.Tl/c1-25-19-31(22-28-13-7-4-8-14-28)35-38(25)34(39-26(2)20-32(36-39)23-29-15-9-5-10-16-29)40-27(3)21-33(37-40)24-30-17-11-6-12-18-30;/h4-21,34H,22-24H2,1-3H3;/q-1;+1
InChIKeyFFYPSYURSRXZBL-UHFFFAOYSA-N
XLogP5.25
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139149092
Bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154722
Bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154724
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
CID 118855576
CID 118855576
CID 118855577
CID 118855577
iPr2TpCu(CNAr)
CID 118855578
CID 129892870
CID 129892870

Frequently Asked Questions

What is the IUPAC name of thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide?
The IUPAC name of thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide (CID 139131050) is thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide.
What is the SMILES notation for thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide?
The canonical SMILES for thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide is Cc1cc(Cc2ccccc2)nn1[BH-](n1nc(Cc2ccccc2)cc1C)n1nc(Cc2ccccc2)cc1C.[Tl+].
What is the InChIKey of thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide?
The InChIKey is FFYPSYURSRXZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BN6.Tl/c1-25-19-31(22-28-13-7-4-8-14-28)35-38(25)34(39-26(2)20-32(36-39)23-29-15-9-5-10-16-29)40-27(3)21-33(37-40)24-30-17-11-6-12-18-30;/h4-21,34H,22-24H2,1-3H3;/q-1;+1.
What are the key properties of thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide?
thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide has a molecular weight of 729.87 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139131050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).