(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate

C44H50Cl2O6Te — CID 154612816

About (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate

(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate (PubChem CID 154612816) has the molecular formula C44H50Cl2O6Te and a molecular weight of 873.38 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
• PubChem CID: 154612816
• Molecular Formula: C44H50Cl2O6Te
• Molecular Weight: 873.38 g/mol
• Exact Mass: 874.20
• IUPAC Name: (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
• SMILES: CC1(OC(=O)COc2ccc([Te](Cl)(Cl)c3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c(-c4ccccc4)c3)cc2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C44H50Cl2O6Te/c1-43(32-16-27-14-28(18-32)19-33(43)17-27)51-41(47)25-49-36-8-10-37(11-9-36)53(45,46)38-12-13-40(39(24-38)31-6-4-3-5-7-31)50-26-42(48)52-44(2)34-20-29-15-30(22-34)23-35(44)21-29/h3-13,24,27-30,32-35H,14-23,25-26H2,1-2H3
• InChIKey: LDBMBQINERGMRM-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.38
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate?

The IUPAC name of (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate (CID 154612816) is (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate.

What is the SMILES notation for (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate?

The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate is CC1(OC(=O)COc2ccc([Te](Cl)(Cl)c3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c(-c4ccccc4)c3)cc2)C2CC3CC(C2)CC1C3.

What is the InChIKey of (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate?

The InChIKey is LDBMBQINERGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2O6Te/c1-43(32-16-27-14-28(18-32)19-33(43)17-27)51-41(47)25-49-36-8-10-37(11-9-36)53(45,46)38-12-13-40(39(24-38)31-6-4-3-5-7-31)50-26-42(48)52-44(2)34-20-29-15-30(22-34)23-35(44)21-29/h3-13,24,27-30,32-35H,14-23,25-26H2,1-2H3.

What are the key properties of (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate?

(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate has a molecular weight of 873.38 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate is sourced from PubChem (CID 154612816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).