CID 89468845

C26H33BIN5O10S2 — CID 89468845

About CID 89468845

CID 89468845 (PubChem CID 89468845) has the molecular formula C26H33BIN5O10S2 and a molecular weight of 777.42 g/mol.

Molecular Properties

• Compound Name: CID 89468845
• PubChem CID: 89468845
• Molecular Formula: C26H33BIN5O10S2
• Molecular Weight: 777.42 g/mol
• Exact Mass: 777.08
• IUPAC Name: —
• SMILES: [B]OC(=O)C1=C(CI)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12
• InChI: InChI=1S/C26H33BIN5O10S2/c1-24(2,3)40-21(37)26(7,8)43-32-14(13-10-44-22(29-13)31-23(38)41-25(4,5)6)17(34)30-15-18(35)33-16(20(36)42-27)12(9-28)11-45(39)19(15)33/h10,15,19H,9,11H2,1-8H3,(H,30,34)(H,29,31,38)/b32-14-/t15-,19-,45?/m1/s1
• InChIKey: MJXIHLZJADQPCZ-QBORWCJRSA-N
• XLogP: 2.06
• TPSA: 191.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.42
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 89468845?

The IUPAC name of CID 89468845 (CID 89468845) is not available.

What is the SMILES notation for CID 89468845?

The canonical SMILES for CID 89468845 is [B]OC(=O)C1=C(CI)CS(=O)[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.

What is the InChIKey of CID 89468845?

The InChIKey is MJXIHLZJADQPCZ-QBORWCJRSA-N. The full InChI is InChI=1S/C26H33BIN5O10S2/c1-24(2,3)40-21(37)26(7,8)43-32-14(13-10-44-22(29-13)31-23(38)41-25(4,5)6)17(34)30-15-18(35)33-16(20(36)42-27)12(9-28)11-45(39)19(15)33/h10,15,19H,9,11H2,1-8H3,(H,30,34)(H,29,31,38)/b32-14-/t15-,19-,45?/m1/s1.

What are the key properties of CID 89468845?

CID 89468845 has a molecular weight of 777.42 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89468845 is sourced from PubChem (CID 89468845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).