CID 160893708

C55H58BBrCl3N10O5S — CID 160893708

About CID 160893708

CID 160893708 (PubChem CID 160893708) has the molecular formula C55H58BBrCl3N10O5S and a molecular weight of 1168.28 g/mol.

Molecular Properties

• Compound Name: CID 160893708
• PubChem CID: 160893708
• Molecular Formula: C55H58BBrCl3N10O5S
• Molecular Weight: 1168.28 g/mol
• Exact Mass: 1165.27
• IUPAC Name: —
• SMILES: C=C(C)C(=O)OCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CBr)cc(-n2nc3ccc(Cl)cc3n2)c1O.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.[B]=NS
• InChI: InChI=1S/C21H22ClN3O3.C17H17BrClN3O.C17H18ClN3O.BHNS/c1-12(2)20(27)28-11-13-8-15(21(3,4)5)19(26)18(9-13)25-23-16-7-6-14(22)10-17(16)24-25;1-17(2,3)12-6-10(9-18)7-15(16(12)23)22-20-13-5-4-11(19)8-14(13)21-22;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21;1-2-3/h6-10,26H,1,11H2,2-5H3;4-8,23H,9H2,1-3H3;5-9,22H,1-4H3;3H
• InChIKey: ZXHRYUCFHRYSRE-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 191.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.28
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160893708?

The IUPAC name of CID 160893708 (CID 160893708) is not available.

What is the SMILES notation for CID 160893708?

The canonical SMILES for CID 160893708 is C=C(C)C(=O)OCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CBr)cc(-n2nc3ccc(Cl)cc3n2)c1O.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.[B]=NS.

What is the InChIKey of CID 160893708?

The InChIKey is ZXHRYUCFHRYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3.C17H17BrClN3O.C17H18ClN3O.BHNS/c1-12(2)20(27)28-11-13-8-15(21(3,4)5)19(26)18(9-13)25-23-16-7-6-14(22)10-17(16)24-25;1-17(2,3)12-6-10(9-18)7-15(16(12)23)22-20-13-5-4-11(19)8-14(13)21-22;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21;1-2-3/h6-10,26H,1,11H2,2-5H3;4-8,23H,9H2,1-3H3;5-9,22H,1-4H3;3H.

What are the key properties of CID 160893708?

CID 160893708 has a molecular weight of 1168.28 g/mol, XLogP of 14.24, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160893708 is sourced from PubChem (CID 160893708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).