tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

C170H158B4N24O8Zn4 — CID 139130251

IUPACtetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C30H28BN6.4C8H8O2.3C6H6.4Zn/c4*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;4*1-6(9)7-4-2-3-5-8(7)10;3*1-2-4-6-5-3-1;;;;/h4*4-21,31H,1-3H3;4*2-5,10H,1H3;3*1-6H;;;;/q4*-1;;;;;;;;4*+2/p-4
InChIKeyYZIPKRBACCYVLL-UHFFFAOYSA-J
MW2970.10 g/mol
LogP32.36
Rot. Bonds28

About tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139130251) has the molecular formula C170H158B4N24O8Zn4 and a molecular weight of 2970.10 g/mol. Its IUPAC name is tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Nametetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
PubChem CID139130251
Molecular FormulaC170H158B4N24O8Zn4
Molecular Weight2970.10 g/mol
Exact Mass2963.02
IUPAC Nametetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C30H28BN6.4C8H8O2.3C6H6.4Zn/c4*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;4*1-6(9)7-4-2-3-5-8(7)10;3*1-2-4-6-5-3-1;;;;/h4*4-21,31H,1-3H3;4*2-5,10H,1H3;3*1-6H;;;;/q4*-1;;;;;;;;4*+2/p-4
InChIKeyYZIPKRBACCYVLL-UHFFFAOYSA-J
XLogP32.36
TPSA374.36 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002970.10
LogP ≤ 532.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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 tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (CID 139130251) is tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].CC(=O)c1ccccc1[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The InChIKey is YZIPKRBACCYVLL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C30H28BN6.4C8H8O2.3C6H6.4Zn/c4*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;4*1-6(9)7-4-2-3-5-8(7)10;3*1-2-4-6-5-3-1;;;;/h4*4-21,31H,1-3H3;4*2-5,10H,1H3;3*1-6H;;;;/q4*-1;;;;;;;;4*+2/p-4.
What are the key properties of tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 2970.10 g/mol, XLogP of 32.36, 28 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;tetrakis(2-acetylphenolate);benzene;tetrakis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139130251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).