CID 156849290

C25H23F3N5O2S2Se — CID 156849290

IUPAC—
SMILESC=N/C(=N\C=C/C)c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1.S[Se]
InChIInChI=1S/C25H22F3N5O2S.HSSe/c1-4-11-30-21(29-2)16-9-5-14(6-10-16)19-20(15-7-8-15)36-24(32-19)33-22-18(23(34)35-3)12-17(13-31-22)25(26,27)28;1-2/h4-6,9-13,15H,2,7-8H2,1,3H3,(H,31,32,33);1H/b11-4-,30-21-;
InChIKeyLCALGZJZRVEPJO-JJODLHSDSA-N
MW625.58 g/mol
LogP6.61
Rot. Bonds7

About CID 156849290

CID 156849290 (PubChem CID 156849290) has the molecular formula C25H23F3N5O2S2Se and a molecular weight of 625.58 g/mol.

Molecular Properties

Compound NameCID 156849290
PubChem CID156849290
Molecular FormulaC25H23F3N5O2S2Se
Molecular Weight625.58 g/mol
Exact Mass626.04
IUPAC Name—
SMILESC=N/C(=N\C=C/C)c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1.S[Se]
InChIInChI=1S/C25H22F3N5O2S.HSSe/c1-4-11-30-21(29-2)16-9-5-14(6-10-16)19-20(15-7-8-15)36-24(32-19)33-22-18(23(34)35-3)12-17(13-31-22)25(26,27)28;1-2/h4-6,9-13,15H,2,7-8H2,1,3H3,(H,31,32,33);1H/b11-4-,30-21-;
InChIKeyLCALGZJZRVEPJO-JJODLHSDSA-N
XLogP6.61
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156849290?
The IUPAC name of CID 156849290 (CID 156849290) is not available.
What is the SMILES notation for CID 156849290?
The canonical SMILES for CID 156849290 is C=N/C(=N\C=C/C)c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1.S[Se].
What is the InChIKey of CID 156849290?
The InChIKey is LCALGZJZRVEPJO-JJODLHSDSA-N. The full InChI is InChI=1S/C25H22F3N5O2S.HSSe/c1-4-11-30-21(29-2)16-9-5-14(6-10-16)19-20(15-7-8-15)36-24(32-19)33-22-18(23(34)35-3)12-17(13-31-22)25(26,27)28;1-2/h4-6,9-13,15H,2,7-8H2,1,3H3,(H,31,32,33);1H/b11-4-,30-21-;.
What are the key properties of CID 156849290?
CID 156849290 has a molecular weight of 625.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156849290 is sourced from PubChem (CID 156849290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).