bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)

C96H80B2N12Tl2 — CID 139131052

IUPACbis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
SMILES[Tl+].[Tl+].c1ccc(Cc2nn([BH-](n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1.c1ccc(Cc2nn([BH-](n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1
InChIInChI=1S/2C48H40BN6.2Tl/c2*1-7-19-37(20-8-1)31-46-43(40-25-13-4-14-26-40)34-53(50-46)49(54-35-44(41-27-15-5-16-28-41)47(51-54)32-38-21-9-2-10-22-38)55-36-45(42-29-17-6-18-30-42)48(52-55)33-39-23-11-3-12-24-39;;/h2*1-30,34-36,49H,31-33H2;;/q2*-1;2*+1
InChIKeyZKVHOTVHOGAZBA-UHFFFAOYSA-N
MW1832.17 g/mol
LogP18.66
Rot. Bonds24

About bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)

bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide) (PubChem CID 139131052) has the molecular formula C96H80B2N12Tl2 and a molecular weight of 1832.17 g/mol. Its IUPAC name is bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
PubChem CID139131052
Molecular FormulaC96H80B2N12Tl2
Molecular Weight1832.17 g/mol
Exact Mass1832.63
IUPAC Namebis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
SMILES[Tl+].[Tl+].c1ccc(Cc2nn([BH-](n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1.c1ccc(Cc2nn([BH-](n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1
InChIInChI=1S/2C48H40BN6.2Tl/c2*1-7-19-37(20-8-1)31-46-43(40-25-13-4-14-26-40)34-53(50-46)49(54-35-44(41-27-15-5-16-28-41)47(51-54)32-38-21-9-2-10-22-38)55-36-45(42-29-17-6-18-30-42)48(52-55)33-39-23-11-3-12-24-39;;/h2*1-30,34-36,49H,31-33H2;;/q2*-1;2*+1
InChIKeyZKVHOTVHOGAZBA-UHFFFAOYSA-N
XLogP18.66
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.17
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
CID 139167632
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
CID 118855574
CID 118855574
Chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
CID 139044872
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-kappaN^2^][hydrotris(3-neopentylpyrazolyl-kappaN^2^)lborato]nickel(II)
CID 139062352
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003
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)
CID 139105014
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate
CID 139131026

Frequently Asked Questions

What is the IUPAC name of bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide) (CID 139131052) is bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide) is [Tl+].[Tl+].c1ccc(Cc2nn([BH-](n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1.c1ccc(Cc2nn([BH-](n3cc(-c4ccccc4)c(Cc4ccccc4)n3)n3cc(-c4ccccc4)c(Cc4ccccc4)n3)cc2-c2ccccc2)cc1.
What is the InChIKey of bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)?
The InChIKey is ZKVHOTVHOGAZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H40BN6.2Tl/c2*1-7-19-37(20-8-1)31-46-43(40-25-13-4-14-26-40)34-53(50-46)49(54-35-44(41-27-15-5-16-28-41)47(51-54)32-38-21-9-2-10-22-38)55-36-45(42-29-17-6-18-30-42)48(52-55)33-39-23-11-3-12-24-39;;/h2*1-30,34-36,49H,31-33H2;;/q2*-1;2*+1.
What are the key properties of bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)?
bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide) has a molecular weight of 1832.17 g/mol, XLogP of 18.66, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139131052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).