zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C40H35BN6O3Zn — CID 139150247

IUPACzinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(=O)oc2cc([O-])ccc12.[Zn+2]
InChIInChI=1S/C30H28BN6.C10H8O3.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;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h4-21,31H,1-3H3;2-5,11H,1H3;/q-1;;+2/p-1
InChIKeyPHFWDRHKXXFGLJ-UHFFFAOYSA-M
MW723.96 g/mol
LogP7.04
Rot. Bonds6

About zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139150247) has the molecular formula C40H35BN6O3Zn and a molecular weight of 723.96 g/mol. Its IUPAC name is zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139150247
Molecular FormulaC40H35BN6O3Zn
Molecular Weight723.96 g/mol
Exact Mass722.22
IUPAC Namezinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(=O)oc2cc([O-])ccc12.[Zn+2]
InChIInChI=1S/C30H28BN6.C10H8O3.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;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h4-21,31H,1-3H3;2-5,11H,1H3;/q-1;;+2/p-1
InChIKeyPHFWDRHKXXFGLJ-UHFFFAOYSA-M
XLogP7.04
TPSA106.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139150247) is zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(=O)oc2cc([O-])ccc12.[Zn+2].
What is the InChIKey of zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is PHFWDRHKXXFGLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C10H8O3.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;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h4-21,31H,1-3H3;2-5,11H,1H3;/q-1;;+2/p-1.
What are the key properties of zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 723.96 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-methyl-2-oxochromen-7-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139150247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).