CID 59871179

C20H18O2Se2- — CID 59871179

IUPAC—
SMILESCC1=CC(=CC2=C([O-])C(=CC3=CC(C)=[Se]C(C)=C3)C2=O)C=C(C)[Se]1
InChIInChI=1S/C20H19O2Se2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10,21H,1-4H3/p-1
InChIKeyAUQBPFDJYQYQDW-UHFFFAOYSA-M
MW448.28 g/mol
LogP2.30
Rot. Bonds2

About CID 59871179

CID 59871179 (PubChem CID 59871179) has the molecular formula C20H18O2Se2- and a molecular weight of 448.28 g/mol.

Molecular Properties

Compound NameCID 59871179
PubChem CID59871179
Molecular FormulaC20H18O2Se2-
Molecular Weight448.28 g/mol
Exact Mass449.96
IUPAC Name—
SMILESCC1=CC(=CC2=C([O-])C(=CC3=CC(C)=[Se]C(C)=C3)C2=O)C=C(C)[Se]1
InChIInChI=1S/C20H19O2Se2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10,21H,1-4H3/p-1
InChIKeyAUQBPFDJYQYQDW-UHFFFAOYSA-M
XLogP2.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59871179?
The IUPAC name of CID 59871179 (CID 59871179) is not available.
What is the SMILES notation for CID 59871179?
The canonical SMILES for CID 59871179 is CC1=CC(=CC2=C([O-])C(=CC3=CC(C)=[Se]C(C)=C3)C2=O)C=C(C)[Se]1.
What is the InChIKey of CID 59871179?
The InChIKey is AUQBPFDJYQYQDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19O2Se2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10,21H,1-4H3/p-1.
What are the key properties of CID 59871179?
CID 59871179 has a molecular weight of 448.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59871179 is sourced from PubChem (CID 59871179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).