copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate

C37H30BCuN9S — CID 139131026

IUPACcopper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate
SMILES[Cu+2].[N-]=C=S.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C27H22BN6.C9H8N2.CNS.Cu/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;1-2-4-8(5-3-1)9-6-7-10-11-9;2-1-3;/h1-21,28H;1-7H,(H,10,11);;/q-1;;-1;+2
InChIKeyGOFMYGQYTBKYGM-UHFFFAOYSA-N
MW707.14 g/mol
LogP7.67
Rot. Bonds7

About copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate

copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate (PubChem CID 139131026) has the molecular formula C37H30BCuN9S and a molecular weight of 707.14 g/mol. Its IUPAC name is copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate.

Molecular Properties

Compound Namecopper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate
PubChem CID139131026
Molecular FormulaC37H30BCuN9S
Molecular Weight707.14 g/mol
Exact Mass706.17
IUPAC Namecopper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate
SMILES[Cu+2].[N-]=C=S.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C27H22BN6.C9H8N2.CNS.Cu/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;1-2-4-8(5-3-1)9-6-7-10-11-9;2-1-3;/h1-21,28H;1-7H,(H,10,11);;/q-1;;-1;+2
InChIKeyGOFMYGQYTBKYGM-UHFFFAOYSA-N
XLogP7.67
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.14
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
CID 139154723
Dichlorotetrakis(3-phenylpyrazole-kappaN^2^)copper(II)
CID 139058848
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
CID 139065503
CID 139065503
CID 139065798
CID 139065798
3-(4-Fluorophenyl)-1H-pyrazole-5-(4-fluorophenyl)-1H-pyrazole (1/1)
CID 139086849
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
CID 139131052
Samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
CID 139133855
Bis(tris(3-phenylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133856
Bis[hydrotris(3-phenylpyrazol-1-yl)borato]cobalt(II)
CID 139134988

Frequently Asked Questions

What is the IUPAC name of copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate?
The IUPAC name of copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate (CID 139131026) is copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate.
What is the SMILES notation for copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate?
The canonical SMILES for copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate is [Cu+2].[N-]=C=S.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate?
The InChIKey is GOFMYGQYTBKYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BN6.C9H8N2.CNS.Cu/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;1-2-4-8(5-3-1)9-6-7-10-11-9;2-1-3;/h1-21,28H;1-7H,(H,10,11);;/q-1;;-1;+2.
What are the key properties of copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate?
copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate has a molecular weight of 707.14 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate is sourced from PubChem (CID 139131026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).