zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C37H38BN7O2Zn — CID 139130446

IUPACzinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC#N.CC(=O)/C=C(/C)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C5H8O2.C2H3N.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;1-4(6)3-5(2)7;1-2-3;/h4-21,31H,1-3H3;3,6H,1-2H3;1H3;/q-1;;;+2/p-1/b;4-3-;;
InChIKeyMQWLULBTFUHTQQ-MECAPONASA-M
MW688.96 g/mol
LogP6.23
Rot. Bonds7

About zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139130446) has the molecular formula C37H38BN7O2Zn and a molecular weight of 688.96 g/mol. Its IUPAC name is zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139130446
Molecular FormulaC37H38BN7O2Zn
Molecular Weight688.96 g/mol
Exact Mass687.25
IUPAC Namezinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC#N.CC(=O)/C=C(/C)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C5H8O2.C2H3N.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;1-4(6)3-5(2)7;1-2-3;/h4-21,31H,1-3H3;3,6H,1-2H3;1H3;/q-1;;;+2/p-1/b;4-3-;;
InChIKeyMQWLULBTFUHTQQ-MECAPONASA-M
XLogP6.23
TPSA117.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 56.23
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;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139130446) is zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CC#N.CC(=O)/C=C(/C)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].
What is the InChIKey of zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is MQWLULBTFUHTQQ-MECAPONASA-M. The full InChI is InChI=1S/C30H28BN6.C5H8O2.C2H3N.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;1-4(6)3-5(2)7;1-2-3;/h4-21,31H,1-3H3;3,6H,1-2H3;1H3;/q-1;;;+2/p-1/b;4-3-;;.
What are the key properties of zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 688.96 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;acetonitrile;(Z)-4-oxopent-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139130446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).