tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene

C39H48Cl2O6Te — CID 162219986

About tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene

tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene (PubChem CID 162219986) has the molecular formula C39H48Cl2O6Te and a molecular weight of 811.31 g/mol. Its IUPAC name is tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene.

Molecular Properties

• Compound Name: tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene
• PubChem CID: 162219986
• Molecular Formula: C39H48Cl2O6Te
• Molecular Weight: 811.31 g/mol
• Exact Mass: 812.19
• IUPAC Name: tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene
• SMILES: CC.CC(C)(C)OC(=O)Oc1ccc([Te](Cl)(Cl)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.CC(C)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C22H26Cl2O6Te.C15H16.C2H6/c1-21(2,3)29-19(25)27-15-7-11-17(12-8-15)31(23,24)18-13-9-16(10-14-18)28-20(26)30-22(4,5)6;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-2/h7-14H,1-6H3;3-12H,1-2H3;1-2H3
• InChIKey: ZTZJIWCHHZLKSM-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.31
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene?

The IUPAC name of tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene (CID 162219986) is tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene.

What is the SMILES notation for tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene?

The canonical SMILES for tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene is CC.CC(C)(C)OC(=O)Oc1ccc([Te](Cl)(Cl)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.CC(C)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene?

The InChIKey is ZTZJIWCHHZLKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2O6Te.C15H16.C2H6/c1-21(2,3)29-19(25)27-15-7-11-17(12-8-15)31(23,24)18-13-9-16(10-14-18)28-20(26)30-22(4,5)6;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-2/h7-14H,1-6H3;3-12H,1-2H3;1-2H3.

What are the key properties of tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene?

tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene has a molecular weight of 811.31 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene is sourced from PubChem (CID 162219986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).