tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide

C30H44B2Fe4N12S6Se3W2-8 — CID 139121056

About tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide

tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide (PubChem CID 139121056) has the molecular formula C30H44B2Fe4N12S6Se3W2-8 and a molecular weight of 1614.73 g/mol. Its IUPAC name is tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide.

Molecular Properties

• Compound Name: tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide
• PubChem CID: 139121056
• Molecular Formula: C30H44B2Fe4N12S6Se3W2-8
• Molecular Weight: 1614.73 g/mol
• Exact Mass: 1617.63
• IUPAC Name: tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide
• SMILES: Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2].[Se-2].[Se-2].[Se-2].[W].[W]
• InChI: InChI=1S/2C15H22BN6.4Fe.6S.3Se.2W/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;;;;;;;;;;;;;;;/h2*7-9,16H,1-6H3;;;;;;;;;;;;;;;/q2*-1;4*+3;9*-2
• InChIKey: ISAIPJDXWRKUIL-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1614.73
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide?

The IUPAC name of tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide (CID 139121056) is tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide.

What is the SMILES notation for tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide?

The canonical SMILES for tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2].[Se-2].[Se-2].[Se-2].[W].[W].

What is the InChIKey of tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide?

The InChIKey is ISAIPJDXWRKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.4Fe.6S.3Se.2W/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;;;;;;;;;;;;;;;/h2*7-9,16H,1-6H3;;;;;;;;;;;;;;;/q2*-1;4*+3;9*-2;;.

What are the key properties of tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide?

tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide has a molecular weight of 1614.73 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide is sourced from PubChem (CID 139121056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).