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

C80H72B2N12O4S2Zn2 — CID 139130247

IUPACdizinc;benzene;bis(2-sulfanylbenzoate);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.O=C([O-])c1ccccc1S.O=C([O-])c1ccccc1S.[Zn+2].[Zn+2].c1ccccc1
InChIInChI=1S/2C30H28BN6.2C7H6O2S.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*8-7(9)5-3-1-2-4-6(5)10;1-2-4-6-5-3-1;;/h2*4-21,31H,1-3H3;2*1-4,10H,(H,8,9);1-6H;;/q2*-1;;;;2*+2/p-2
InChIKeyIJYRHYQISXOMCO-UHFFFAOYSA-L
MW1482.07 g/mol
LogP14.09
Rot. Bonds14

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

dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139130247) has the molecular formula C80H72B2N12O4S2Zn2 and a molecular weight of 1482.07 g/mol. Its IUPAC name is dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namedizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
PubChem CID139130247
Molecular FormulaC80H72B2N12O4S2Zn2
Molecular Weight1482.07 g/mol
Exact Mass1478.40
IUPAC Namedizinc;benzene;bis(2-sulfanylbenzoate);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.O=C([O-])c1ccccc1S.O=C([O-])c1ccccc1S.[Zn+2].[Zn+2].c1ccccc1
InChIInChI=1S/2C30H28BN6.2C7H6O2S.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*8-7(9)5-3-1-2-4-6(5)10;1-2-4-6-5-3-1;;/h2*4-21,31H,1-3H3;2*1-4,10H,(H,8,9);1-6H;;/q2*-1;;;;2*+2/p-2
InChIKeyIJYRHYQISXOMCO-UHFFFAOYSA-L
XLogP14.09
TPSA187.18 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.07
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (CID 139130247) is dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for dizinc;benzene;bis(2-sulfanylbenzoate);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.O=C([O-])c1ccccc1S.O=C([O-])c1ccccc1S.[Zn+2].[Zn+2].c1ccccc1.
What is the InChIKey of dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The InChIKey is IJYRHYQISXOMCO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H28BN6.2C7H6O2S.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*8-7(9)5-3-1-2-4-6(5)10;1-2-4-6-5-3-1;;/h2*4-21,31H,1-3H3;2*1-4,10H,(H,8,9);1-6H;;/q2*-1;;;;2*+2/p-2.
What are the key properties of dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 1482.07 g/mol, XLogP of 14.09, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;benzene;bis(2-sulfanylbenzoate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139130247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).