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

C70H96I4N8O18P4Zn4 — CID 139143013

IUPACtetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)
SMILESCC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CO.CO.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C12H18IO4P.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
InChIKeyPXTZBZXFCVSEOS-UHFFFAOYSA-F
MW2230.65 g/mol
LogP12.84
Rot. Bonds16

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

tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) (PubChem CID 139143013) has the molecular formula C70H96I4N8O18P4Zn4 and a molecular weight of 2230.65 g/mol. Its IUPAC name is tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine).

Molecular Properties

Compound Nametetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)
PubChem CID139143013
Molecular FormulaC70H96I4N8O18P4Zn4
Molecular Weight2230.65 g/mol
Exact Mass2223.91
IUPAC Nametetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)
SMILESCC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CO.CO.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.Nc1ccccn1.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C12H18IO4P.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
InChIKeyPXTZBZXFCVSEOS-UHFFFAOYSA-F
XLogP12.84
TPSA485.78 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002230.65
LogP ≤ 512.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

Tetrazinc;tetrakis([4-bromo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)
CID 139143012
Tetrakis(cobalt(2+));tetrakis([2,6-di(propan-2-yl)phenyl] phosphate);tetrakis(pyridin-2-amine)
CID 139165763

Frequently Asked Questions

What is the IUPAC name of tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?
The IUPAC name of tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) (CID 139143013) is tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine).
What is the SMILES notation for tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?
The canonical SMILES for tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) is CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)cc(C(C)C)c1OP(=O)([O-])[O-].CC(C)c1cc(I)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-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?
The InChIKey is PXTZBZXFCVSEOS-UHFFFAOYSA-F. The full InChI is InChI=1S/4C12H18IO4P.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-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine)?
tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) has a molecular weight of 2230.65 g/mol, XLogP of 12.84, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;tetrakis([4-iodo-2,6-di(propan-2-yl)phenyl] phosphate);methanol;tetrakis(pyridin-2-amine) is sourced from PubChem (CID 139143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).