CID 139265108

C27H26BrNO4Se — CID 139265108

IUPAC—
SMILES[Br-].[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C27H26NO4Se.BrH/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;/h1-14,21-22,24-27H,15-17H2;1H/q+1;/p-1/t21-,22-,24+,25+,26?,27?;/m0./s1
InChIKeyISCOSYADHAYGKI-WUXIEOFUSA-M
MW587.37 g/mol
LogP0.27
Rot. Bonds4

About CID 139265108

CID 139265108 (PubChem CID 139265108) has the molecular formula C27H26BrNO4Se and a molecular weight of 587.37 g/mol.

Molecular Properties

Compound NameCID 139265108
PubChem CID139265108
Molecular FormulaC27H26BrNO4Se
Molecular Weight587.37 g/mol
Exact Mass587.02
IUPAC Name—
SMILES[Br-].[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C27H26NO4Se.BrH/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;/h1-14,21-22,24-27H,15-17H2;1H/q+1;/p-1/t21-,22-,24+,25+,26?,27?;/m0./s1
InChIKeyISCOSYADHAYGKI-WUXIEOFUSA-M
XLogP0.27
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.37
LogP ≤ 50.27
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 139265108?
The IUPAC name of CID 139265108 (CID 139265108) is not available.
What is the SMILES notation for CID 139265108?
The canonical SMILES for CID 139265108 is [Br-].[Se+]c1ccccc1CN1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.
What is the InChIKey of CID 139265108?
The InChIKey is ISCOSYADHAYGKI-WUXIEOFUSA-M. The full InChI is InChI=1S/C27H26NO4Se.BrH/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;/h1-14,21-22,24-27H,15-17H2;1H/q+1;/p-1/t21-,22-,24+,25+,26?,27?;/m0./s1.
What are the key properties of CID 139265108?
CID 139265108 has a molecular weight of 587.37 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139265108 is sourced from PubChem (CID 139265108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).