CID 139265110

C27H26BF4NO4Se — CID 139265110

IUPAC—
SMILESF[B-](F)(F)F.[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C27H26NO4Se.BF4/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;2-1(3,4)5/h1-14,21-22,24-27H,15-17H2;/q+1;-1/t21-,22-,24+,25+,26?,27?;/m0./s1
InChIKeyKSUSFAYPJPWHHI-WUXIEOFUSA-N
MW594.27 g/mol
LogP4.56
Rot. Bonds4

About CID 139265110

CID 139265110 (PubChem CID 139265110) has the molecular formula C27H26BF4NO4Se and a molecular weight of 594.27 g/mol.

Molecular Properties

Compound NameCID 139265110
PubChem CID139265110
Molecular FormulaC27H26BF4NO4Se
Molecular Weight594.27 g/mol
Exact Mass595.11
IUPAC Name—
SMILESF[B-](F)(F)F.[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C27H26NO4Se.BF4/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;2-1(3,4)5/h1-14,21-22,24-27H,15-17H2;/q+1;-1/t21-,22-,24+,25+,26?,27?;/m0./s1
InChIKeyKSUSFAYPJPWHHI-WUXIEOFUSA-N
XLogP4.56
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.27
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 CID 139265110?
The IUPAC name of CID 139265110 (CID 139265110) is not available.
What is the SMILES notation for CID 139265110?
The canonical SMILES for CID 139265110 is F[B-](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 139265110?
The InChIKey is KSUSFAYPJPWHHI-WUXIEOFUSA-N. The full InChI is InChI=1S/C27H26NO4Se.BF4/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;2-1(3,4)5/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 139265110?
CID 139265110 has a molecular weight of 594.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139265110 is sourced from PubChem (CID 139265110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).