zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C36H34BF3N6O3Zn — CID 139130244

IUPACzinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCCOC(=O)/C=C(\[O-])C(F)(F)F.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C6H7F3O3.Zn/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-12-5(11)3-4(10)6(7,8)9;/h4-21,31H,1-3H3;3,10H,2H2,1H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyVNPKGHZLBSOVNJ-LWFKIUJUSA-M
MW731.90 g/mol
LogP6.22
Rot. Bonds8

About zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139130244) has the molecular formula C36H34BF3N6O3Zn and a molecular weight of 731.90 g/mol. Its IUPAC name is zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139130244
Molecular FormulaC36H34BF3N6O3Zn
Molecular Weight731.90 g/mol
Exact Mass730.20
IUPAC Namezinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCCOC(=O)/C=C(\[O-])C(F)(F)F.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C6H7F3O3.Zn/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-12-5(11)3-4(10)6(7,8)9;/h4-21,31H,1-3H3;3,10H,2H2,1H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyVNPKGHZLBSOVNJ-LWFKIUJUSA-M
XLogP6.22
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.90
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139130244) is zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CCOC(=O)/C=C(\[O-])C(F)(F)F.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].
What is the InChIKey of zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is VNPKGHZLBSOVNJ-LWFKIUJUSA-M. The full InChI is InChI=1S/C30H28BN6.C6H7F3O3.Zn/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-12-5(11)3-4(10)6(7,8)9;/h4-21,31H,1-3H3;3,10H,2H2,1H3;/q-1;;+2/p-1/b;4-3-;.
What are the key properties of zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 731.90 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139130244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).