2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane

C28H31ClOSe — CID 172680455

IUPAC2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane
SMILESCOc1cc(C)c(C(CC2(c3ccccc3)CCCC[Se]2)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C28H31ClOSe/c1-20-17-25(30-3)18-21(2)27(20)26(22-11-13-24(29)14-12-22)19-28(15-7-8-16-31-28)23-9-5-4-6-10-23/h4-6,9-14,17-18,26H,7-8,15-16,19H2,1-3H3
InChIKeyAIDGFRZNILSLOB-UHFFFAOYSA-N
MW497.97 g/mol
LogP7.69
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane

2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane (PubChem CID 172680455) has the molecular formula C28H31ClOSe and a molecular weight of 497.97 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane
PubChem CID172680455
Molecular FormulaC28H31ClOSe
Molecular Weight497.97 g/mol
Exact Mass498.12
IUPAC Name2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane
SMILESCOc1cc(C)c(C(CC2(c3ccccc3)CCCC[Se]2)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C28H31ClOSe/c1-20-17-25(30-3)18-21(2)27(20)26(22-11-13-24(29)14-12-22)19-28(15-7-8-16-31-28)23-9-5-4-6-10-23/h4-6,9-14,17-18,26H,7-8,15-16,19H2,1-3H3
InChIKeyAIDGFRZNILSLOB-UHFFFAOYSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane (CID 172680455) is 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane is COc1cc(C)c(C(CC2(c3ccccc3)CCCC[Se]2)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane?
The InChIKey is AIDGFRZNILSLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClOSe/c1-20-17-25(30-3)18-21(2)27(20)26(22-11-13-24(29)14-12-22)19-28(15-7-8-16-31-28)23-9-5-4-6-10-23/h4-6,9-14,17-18,26H,7-8,15-16,19H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane?
2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane has a molecular weight of 497.97 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-(4-methoxy-2,6-dimethylphenyl)ethyl]-2-phenylselenane is sourced from PubChem (CID 172680455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).