tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)

C70H96Br4N8O18P4Zn4 — CID 139143012

About tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)

tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) (PubChem CID 139143012) has the molecular formula C70H96Br4N8O18P4Zn4 and a molecular weight of 2042.65 g/mol. Its IUPAC name is tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine).

Molecular Properties

• Compound Name: tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)
• PubChem CID: 139143012
• Molecular Formula: C70H96Br4N8O18P4Zn4
• Molecular Weight: 2042.65 g/mol
• Exact Mass: 2031.97
• IUPAC Name: tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)
• SMILES: CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CO.CO.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
• InChI: InChI=1S/4C12H18BrO4P.4C5H6N2.2CH4O.4Zn/c4*1-7(2)10-5-9(13)6-11(8(3)4)12(10)17-18(14,15)16;4*6-5-3-1-2-4-7-5;2*1-2;;;;/h4*5-8H,1-4H3,(H2,14,15,16);4*1-4H,(H2,6,7);2*2H,1H3;;;;/q;;;;;;;;;;4*+2/p-8
• InChIKey: BOZTYGCJPKCFNO-UHFFFAOYSA-F
• XLogP: 13.48
• TPSA: 485.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.65
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?

The IUPAC name of tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) (CID 139143012) is tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine).

What is the SMILES notation for tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?

The canonical SMILES for tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) is CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(Br)cc(C(C)C)c1OP(=O)([O-])[O-].CO.CO.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.[Zn+2].[Zn+2].[Zn+2].[Zn+2].

What is the InChIKey of tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?

The InChIKey is BOZTYGCJPKCFNO-UHFFFAOYSA-F. The full InChI is InChI=1S/4C12H18BrO4P.4C5H6N2.2CH4O.4Zn/c4*1-7(2)10-5-9(13)6-11(8(3)4)12(10)17-18(14,15)16;4*6-5-3-1-2-4-7-5;2*1-2;;;;/h4*5-8H,1-4H3,(H2,14,15,16);4*1-4H,(H2,6,7);2*2H,1H3;;;;/q;;;;;;;;;;4*+2/p-8.

What are the key properties of tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?

tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) has a molecular weight of 2042.65 g/mol, XLogP of 13.48, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) is sourced from PubChem (CID 139143012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).