CID 161097869

C23H27B2FIN3O10 — CID 161097869

About CID 161097869

CID 161097869 (PubChem CID 161097869) has the molecular formula C23H27B2FIN3O10 and a molecular weight of 673.01 g/mol.

Molecular Properties

• Compound Name: CID 161097869
• PubChem CID: 161097869
• Molecular Formula: C23H27B2FIN3O10
• Molecular Weight: 673.01 g/mol
• Exact Mass: 673.09
• IUPAC Name: —
• SMILES: C#C.C=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.C[C@]1(O)[C@H](N2C=CC(=O)CC2=O)O[C@](F)(CI)[C@H]1O.[B][B]
• InChI: InChI=1S/C11H13FINO5.C10H12N2O5.C2H2.B2/c1-10(18)8(17)11(12,5-13)19-9(10)14-3-2-6(15)4-7(14)16;1-5-7(14)10(2,16)8(17-5)12-4-3-6(13)11-9(12)15;2*1-2/h2-3,8-9,17-18H,4-5H2,1H3;3-4,7-8,14,16H,1H2,2H3,(H,11,13,15);1-2H;/t8-,9+,10+,11+;7-,8-,10-;;/m01../s1
• InChIKey: QCCFJDLLNVTEQV-KNHCBROGSA-N
• XLogP: -1.95
• TPSA: 191.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.01
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161097869?

The IUPAC name of CID 161097869 (CID 161097869) is not available.

What is the SMILES notation for CID 161097869?

The canonical SMILES for CID 161097869 is C#C.C=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.C[C@]1(O)[C@H](N2C=CC(=O)CC2=O)O[C@](F)(CI)[C@H]1O.[B][B].

What is the InChIKey of CID 161097869?

The InChIKey is QCCFJDLLNVTEQV-KNHCBROGSA-N. The full InChI is InChI=1S/C11H13FINO5.C10H12N2O5.C2H2.B2/c1-10(18)8(17)11(12,5-13)19-9(10)14-3-2-6(15)4-7(14)16;1-5-7(14)10(2,16)8(17-5)12-4-3-6(13)11-9(12)15;2*1-2/h2-3,8-9,17-18H,4-5H2,1H3;3-4,7-8,14,16H,1H2,2H3,(H,11,13,15);1-2H;/t8-,9+,10+,11+;7-,8-,10-;;/m01../s1.

What are the key properties of CID 161097869?

CID 161097869 has a molecular weight of 673.01 g/mol, XLogP of -1.95, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161097869 is sourced from PubChem (CID 161097869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).