CID 139265111

C27H26F6NO4PSe — CID 139265111

IUPAC—
SMILESF[P-](F)(F)(F)(F)F.[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C27H26NO4Se.F6P/c33-23-14-8-7-13-20(23)15-28-21-16-29-26(18-9-3-1-4-10-18)31-24(21)25-22(28)17-30-27(32-25)19-11-5-2-6-12-19;1-7(2,3,4,5)6/h1-14,21-22,24-27H,15-17H2;/q+1;-1/t21-,22-,24+,25+,26?,27?;/m0./s1
InChIKeyHYEJAXBMIZHBLG-WUXIEOFUSA-N
MW652.43 g/mol
LogP6.64
Rot. Bonds4

About CID 139265111

CID 139265111 (PubChem CID 139265111) has the molecular formula C27H26F6NO4PSe and a molecular weight of 652.43 g/mol.

Molecular Properties

Compound NameCID 139265111
PubChem CID139265111
Molecular FormulaC27H26F6NO4PSe
Molecular Weight652.43 g/mol
Exact Mass653.07
IUPAC Name—
SMILESF[P-](F)(F)(F)(F)F.[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C27H26NO4Se.F6P/c33-23-14-8-7-13-20(23)15-28-21-16-29-26(18-9-3-1-4-10-18)31-24(21)25-22(28)17-30-27(32-25)19-11-5-2-6-12-19;1-7(2,3,4,5)6/h1-14,21-22,24-27H,15-17H2;/q+1;-1/t21-,22-,24+,25+,26?,27?;/m0./s1
InChIKeyHYEJAXBMIZHBLG-WUXIEOFUSA-N
XLogP6.64
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.43
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139265111?
The IUPAC name of CID 139265111 (CID 139265111) is not available.
What is the SMILES notation for CID 139265111?
The canonical SMILES for CID 139265111 is F[P-](F)(F)(F)(F)F.[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.
What is the InChIKey of CID 139265111?
The InChIKey is HYEJAXBMIZHBLG-WUXIEOFUSA-N. The full InChI is InChI=1S/C27H26NO4Se.F6P/c33-23-14-8-7-13-20(23)15-28-21-16-29-26(18-9-3-1-4-10-18)31-24(21)25-22(28)17-30-27(32-25)19-11-5-2-6-12-19;1-7(2,3,4,5)6/h1-14,21-22,24-27H,15-17H2;/q+1;-1/t21-,22-,24+,25+,26?,27?;/m0./s1.
What are the key properties of CID 139265111?
CID 139265111 has a molecular weight of 652.43 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139265111 is sourced from PubChem (CID 139265111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).