5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene

C30H28Cl2O7Se — CID 141321860

IUPAC5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(-c2cc(Cl)ccc2[Se](=O)c2ccc(Cl)cc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H28Cl2O7Se/c1-34-23-11-17(12-24(35-2)29(23)38-5)21-15-19(31)7-9-27(21)40(33)28-10-8-20(32)16-22(28)18-13-25(36-3)30(39-6)26(14-18)37-4/h7-16H,1-6H3
InChIKeyGKJKXIFLMVEXAN-UHFFFAOYSA-N
MW650.41 g/mol
LogP5.92
Rot. Bonds10

About 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene

5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene (PubChem CID 141321860) has the molecular formula C30H28Cl2O7Se and a molecular weight of 650.41 g/mol. Its IUPAC name is 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene
PubChem CID141321860
Molecular FormulaC30H28Cl2O7Se
Molecular Weight650.41 g/mol
Exact Mass650.04
IUPAC Name5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(-c2cc(Cl)ccc2[Se](=O)c2ccc(Cl)cc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H28Cl2O7Se/c1-34-23-11-17(12-24(35-2)29(23)38-5)21-15-19(31)7-9-27(21)40(33)28-10-8-20(32)16-22(28)18-13-25(36-3)30(39-6)26(14-18)37-4/h7-16H,1-6H3
InChIKeyGKJKXIFLMVEXAN-UHFFFAOYSA-N
XLogP5.92
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene (CID 141321860) is 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene is COc1cc(-c2cc(Cl)ccc2[Se](=O)c2ccc(Cl)cc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene?
The InChIKey is GKJKXIFLMVEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2O7Se/c1-34-23-11-17(12-24(35-2)29(23)38-5)21-15-19(31)7-9-27(21)40(33)28-10-8-20(32)16-22(28)18-13-25(36-3)30(39-6)26(14-18)37-4/h7-16H,1-6H3.
What are the key properties of 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene?
5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene has a molecular weight of 650.41 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[4-chloro-2-(3,4,5-trimethoxyphenyl)phenyl]seleninylphenyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 141321860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).