CID 58741818

C36H34O2Se2- — CID 58741818

IUPAC—
SMILESCC(C)(C)C1=CC(=CC2=C([O-])C(=CC3=CC(c4ccccc4)=[Se]C(C(C)(C)C)=C3)C2=O)C=C(c2ccccc2)[Se]1
InChIInChI=1S/C36H35O2Se2/c1-35(2,3)31-21-23(19-29(39-31)25-13-9-7-10-14-25)17-27-33(37)28(34(27)38)18-24-20-30(26-15-11-8-12-16-26)40-32(22-24)36(4,5)6/h7-22,37H,1-6H3/p-1
InChIKeyXEPBIJJOOCCMOI-UHFFFAOYSA-M
MW656.59 g/mol
LogP6.52
Rot. Bonds4

About CID 58741818

CID 58741818 (PubChem CID 58741818) has the molecular formula C36H34O2Se2- and a molecular weight of 656.59 g/mol.

Molecular Properties

Compound NameCID 58741818
PubChem CID58741818
Molecular FormulaC36H34O2Se2-
Molecular Weight656.59 g/mol
Exact Mass658.09
IUPAC Name—
SMILESCC(C)(C)C1=CC(=CC2=C([O-])C(=CC3=CC(c4ccccc4)=[Se]C(C(C)(C)C)=C3)C2=O)C=C(c2ccccc2)[Se]1
InChIInChI=1S/C36H35O2Se2/c1-35(2,3)31-21-23(19-29(39-31)25-13-9-7-10-14-25)17-27-33(37)28(34(27)38)18-24-20-30(26-15-11-8-12-16-26)40-32(22-24)36(4,5)6/h7-22,37H,1-6H3/p-1
InChIKeyXEPBIJJOOCCMOI-UHFFFAOYSA-M
XLogP6.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 56.52
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 58741818?
The IUPAC name of CID 58741818 (CID 58741818) is not available.
What is the SMILES notation for CID 58741818?
The canonical SMILES for CID 58741818 is CC(C)(C)C1=CC(=CC2=C([O-])C(=CC3=CC(c4ccccc4)=[Se]C(C(C)(C)C)=C3)C2=O)C=C(c2ccccc2)[Se]1.
What is the InChIKey of CID 58741818?
The InChIKey is XEPBIJJOOCCMOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35O2Se2/c1-35(2,3)31-21-23(19-29(39-31)25-13-9-7-10-14-25)17-27-33(37)28(34(27)38)18-24-20-30(26-15-11-8-12-16-26)40-32(22-24)36(4,5)6/h7-22,37H,1-6H3/p-1.
What are the key properties of CID 58741818?
CID 58741818 has a molecular weight of 656.59 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58741818 is sourced from PubChem (CID 58741818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).