CID 155728411

C₂₇H₂₈FILiN₄O₂-3 — CID 155728411

About CID 155728411

CID 155728411 (PubChem CID 155728411) has the molecular formula C₂₇H₂₈FILiN₄O₂-3 and a molecular weight of 593.39 g/mol.

Molecular Properties

• Compound Name: CID 155728411
• PubChem CID: 155728411
• Molecular Formula: C₂₇H₂₈FILiN₄O₂-3
• Molecular Weight: 593.39 g/mol
• Exact Mass: 593.14
• IUPAC Name: —
• SMILES: [CH2-]COC([CH2-])COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12.[CH3-].[Li+]
• InChI: InChI=1S/C26H25FIN4O2.CH3.Li/c1-4-33-18(3)15-34-24-12-21(20-7-9-22(27)10-8-20)11-23-25(24)30-16-31-26(23)29-14-19-6-5-17(2)32-28-13-19;;/h5-13,16,18H,1,3-4,14-15H2,2H3,(H,29,30,31);1H3;/q-3;-1;+1
• InChIKey: PGDGRJACKWUENO-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 68.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.39
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 155728411?

The IUPAC name of CID 155728411 (CID 155728411) is not available.

What is the SMILES notation for CID 155728411?

The canonical SMILES for CID 155728411 is [CH2-]COC([CH2-])COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12.[CH3-].[Li+].

What is the InChIKey of CID 155728411?

The InChIKey is PGDGRJACKWUENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FIN4O2.CH3.Li/c1-4-33-18(3)15-34-24-12-21(20-7-9-22(27)10-8-20)11-23-25(24)30-16-31-26(23)29-14-19-6-5-17(2)32-28-13-19;;/h5-13,16,18H,1,3-4,14-15H2,2H3,(H,29,30,31);1H3;/q-3;-1;+1.

What are the key properties of CID 155728411?

CID 155728411 has a molecular weight of 593.39 g/mol, XLogP of -0.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155728411 is sourced from PubChem (CID 155728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155728411 — identifiers, structure, computed properties (public domain)

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