(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

IUPAC(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
SMILESCC1(OC(=O)COc2ccc([Te](Cl)(Cl)c3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c(-c4ccccc4)c3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=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
InChIKeyLDBMBQINERGMRM-UHFFFAOYSA-N
MW873.38 g/mol
LogP8.66
Rot. Bonds11

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 CID154612816
Molecular FormulaC44H50Cl2O6Te
Molecular Weight873.38 g/mol
Exact Mass874.20
IUPAC Name(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
SMILESCC1(OC(=O)COc2ccc([Te](Cl)(Cl)c3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c(-c4ccccc4)c3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=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
InChIKeyLDBMBQINERGMRM-UHFFFAOYSA-N
XLogP8.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.38
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).