zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide

C32H29BN6O2Zn — CID 139134990

IUPACzinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide
SMILESCC(=O)/C=C(/C)[O-].[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C5H8O2.Zn/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;1-4(6)3-5(2)7;/h1-21,28H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyZIENFUSJQURKMI-LWFKIUJUSA-M
MW605.83 g/mol
LogP4.78
Rot. Bonds7

About zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide

zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide (PubChem CID 139134990) has the molecular formula C32H29BN6O2Zn and a molecular weight of 605.83 g/mol. Its IUPAC name is zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide
PubChem CID139134990
Molecular FormulaC32H29BN6O2Zn
Molecular Weight605.83 g/mol
Exact Mass604.17
IUPAC Namezinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide
SMILESCC(=O)/C=C(/C)[O-].[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C5H8O2.Zn/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;1-4(6)3-5(2)7;/h1-21,28H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyZIENFUSJQURKMI-LWFKIUJUSA-M
XLogP4.78
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide (CID 139134990) is zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide is CC(=O)/C=C(/C)[O-].[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide?
The InChIKey is ZIENFUSJQURKMI-LWFKIUJUSA-M. The full InChI is InChI=1S/C27H22BN6.C5H8O2.Zn/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;1-4(6)3-5(2)7;/h1-21,28H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;.
What are the key properties of zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide?
zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide has a molecular weight of 605.83 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(Z)-4-oxopent-2-en-2-olate;tris(3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139134990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).