dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

C78H72B2N12O6Zn2 — CID 139131278

IUPACdizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].[Zn+2].[Zn+2].c1ccccc1
InChIInChI=1S/2C30H28BN6.2C6H6O3.C6H6.2Zn/c2*1-22-19-28(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;2*1-4-6(8)5(7)2-3-9-4;1-2-4-6-5-3-1;;/h2*4-21,31H,1-3H3;2*2-3,8H,1H3;1-6H;;/q2*-1;;;;2*+2/p-2
InChIKeyVZWOTBFITUZZEB-UHFFFAOYSA-L
MW1425.92 g/mol
LogP13.45
Rot. Bonds12

About dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139131278) has the molecular formula C78H72B2N12O6Zn2 and a molecular weight of 1425.92 g/mol. Its IUPAC name is dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namedizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
PubChem CID139131278
Molecular FormulaC78H72B2N12O6Zn2
Molecular Weight1425.92 g/mol
Exact Mass1422.45
IUPAC Namedizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].[Zn+2].[Zn+2].c1ccccc1
InChIInChI=1S/2C30H28BN6.2C6H6O3.C6H6.2Zn/c2*1-22-19-28(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;2*1-4-6(8)5(7)2-3-9-4;1-2-4-6-5-3-1;;/h2*4-21,31H,1-3H3;2*2-3,8H,1H3;1-6H;;/q2*-1;;;;2*+2/p-2
InChIKeyVZWOTBFITUZZEB-UHFFFAOYSA-L
XLogP13.45
TPSA213.46 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.92
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (CID 139131278) is dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1occc(=O)c1[O-].Cc1occc(=O)c1[O-].[Zn+2].[Zn+2].c1ccccc1.
What is the InChIKey of dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The InChIKey is VZWOTBFITUZZEB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H28BN6.2C6H6O3.C6H6.2Zn/c2*1-22-19-28(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;2*1-4-6(8)5(7)2-3-9-4;1-2-4-6-5-3-1;;/h2*4-21,31H,1-3H3;2*2-3,8H,1H3;1-6H;;/q2*-1;;;;2*+2/p-2.
What are the key properties of dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 1425.92 g/mol, XLogP of 13.45, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;benzene;bis(2-methyl-4-oxopyran-3-olate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139131278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).