CID 167589546

C79H80B2F6N6NaO11S — CID 167589546

About CID 167589546

CID 167589546 (PubChem CID 167589546) has the molecular formula C79H80B2F6N6NaO11S and a molecular weight of 1480.21 g/mol.

Molecular Properties

• Compound Name: CID 167589546
• PubChem CID: 167589546
• Molecular Formula: C79H80B2F6N6NaO11S
• Molecular Weight: 1480.21 g/mol
• Exact Mass: 1479.56
• IUPAC Name: —
• SMILES: CC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CC(C)c1ccccc1B(O)O.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[B].[H-].[Na+]
• InChI: InChI=1S/C26H27FN2O2.C26H25FN2O2.C18H14F4N2O5S.C9H13BO2.B.Na.H/c2*1-17(2)22-5-3-4-6-24(22)18-7-9-23(20(13-18)16-30)19-11-12-29(15-19)26(31)25-10-8-21(27)14-28-25;19-13-1-4-16(23-8-13)17(26)24-6-5-11(9-24)15-3-2-14(7-12(15)10-25)29-30(27,28)18(20,21)22;1-7(2)8-5-3-4-6-9(8)10(11)12;;;/h3-10,13-14,17,19,30H,11-12,15-16H2,1-2H3;3-10,13-14,16-17,19H,11-12,15H2,1-2H3;1-4,7-8,10-11H,5-6,9H2;3-7,11-12H,1-2H3;;;/q;;;;;+1;-1
• InChIKey: ORFBJMHBHAJUBI-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 237.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.21
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167589546?

The IUPAC name of CID 167589546 (CID 167589546) is not available.

What is the SMILES notation for CID 167589546?

The canonical SMILES for CID 167589546 is CC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CC(C)c1ccccc1B(O)O.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[B].[H-].[Na+].

What is the InChIKey of CID 167589546?

The InChIKey is ORFBJMHBHAJUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2.C26H25FN2O2.C18H14F4N2O5S.C9H13BO2.B.Na.H/c2*1-17(2)22-5-3-4-6-24(22)18-7-9-23(20(13-18)16-30)19-11-12-29(15-19)26(31)25-10-8-21(27)14-28-25;19-13-1-4-16(23-8-13)17(26)24-6-5-11(9-24)15-3-2-14(7-12(15)10-25)29-30(27,28)18(20,21)22;1-7(2)8-5-3-4-6-9(8)10(11)12;;;/h3-10,13-14,17,19,30H,11-12,15-16H2,1-2H3;3-10,13-14,16-17,19H,11-12,15H2,1-2H3;1-4,7-8,10-11H,5-6,9H2;3-7,11-12H,1-2H3;;;/q;;;;;+1;-1.

What are the key properties of CID 167589546?

CID 167589546 has a molecular weight of 1480.21 g/mol, XLogP of 10.70, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167589546 is sourced from PubChem (CID 167589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).