2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)

C42H66I2N2O4Zr — CID 139101027

About 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)

2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+) (PubChem CID 139101027) has the molecular formula C42H66I2N2O4Zr and a molecular weight of 1008.03 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+).

Molecular Properties

• Compound Name: 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)
• PubChem CID: 139101027
• Molecular Formula: C42H66I2N2O4Zr
• Molecular Weight: 1008.03 g/mol
• Exact Mass: 1006.22
• IUPAC Name: 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)
• SMILES: CC(C)(C)[O-].CC(C)(C)[O-].CCCCC.Cc1cc(CN(C)CCN(C)Cc2cc(I)cc(I)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[Zr+4]
• InChI: InChI=1S/C29H38I2N2O2.C5H12.2C4H9O.Zr/c1-18-6-22(16-32(2)4-5-33(3)17-23-11-24(30)12-26(31)28(23)35)27(34)25(7-18)29-13-19-8-20(14-29)10-21(9-19)15-29;1-3-5-4-2;2*1-4(2,3)5;/h6-7,11-12,19-21,34-35H,4-5,8-10,13-17H2,1-3H3;3-5H2,1-2H3;2*1-3H3;/q;;2*-1;+4/p-2
• InChIKey: FRCZZWUGCOGSGM-UHFFFAOYSA-L
• XLogP: 7.87
• TPSA: 98.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.03
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)?

The IUPAC name of 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+) (CID 139101027) is 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+).

What is the SMILES notation for 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)?

The canonical SMILES for 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+) is CC(C)(C)[O-].CC(C)(C)[O-].CCCCC.Cc1cc(CN(C)CCN(C)Cc2cc(I)cc(I)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[Zr+4].

What is the InChIKey of 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)?

The InChIKey is FRCZZWUGCOGSGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H38I2N2O2.C5H12.2C4H9O.Zr/c1-18-6-22(16-32(2)4-5-33(3)17-23-11-24(30)12-26(31)28(23)35)27(34)25(7-18)29-13-19-8-20(14-29)10-21(9-19)15-29;1-3-5-4-2;2*1-4(2,3)5;/h6-7,11-12,19-21,34-35H,4-5,8-10,13-17H2,1-3H3;3-5H2,1-2H3;2*1-3H3;/q;;2*-1;+4/p-2.

What are the key properties of 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)?

2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+) has a molecular weight of 1008.03 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+) is sourced from PubChem (CID 139101027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).