CID 59731568

C31H32BCl2N5O10S2 — CID 59731568

About CID 59731568

CID 59731568 (PubChem CID 59731568) has the molecular formula C31H32BCl2N5O10S2 and a molecular weight of 780.47 g/mol.

Molecular Properties

• Compound Name: CID 59731568
• PubChem CID: 59731568
• Molecular Formula: C31H32BCl2N5O10S2
• Molecular Weight: 780.47 g/mol
• Exact Mass: 779.11
• IUPAC Name: —
• SMILES: [B]OC(=O)C1(O/N=C(\C(=O)NC2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(CCl)CSC23)c2nc(NC(=O)OC(C)(C)C)sc2Cl)CCC1
• InChI: InChI=1S/C31H32BCl2N5O10S2/c1-30(2,3)47-29(44)37-28-36-18(22(34)51-28)19(38-49-31(10-5-11-31)27(43)48-32)23(40)35-20-24(41)39-21(16(12-33)14-50-25(20)39)26(42)46-13-15-6-8-17(45-4)9-7-15/h6-9,20,25H,5,10-14H2,1-4H3,(H,35,40)(H,36,37,44)/b38-19-
• InChIKey: RSZVITZNVQUZEI-GZOMZLSJSA-N
• XLogP: 4.06
• TPSA: 184.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59731568?

The IUPAC name of CID 59731568 (CID 59731568) is not available.

What is the SMILES notation for CID 59731568?

The canonical SMILES for CID 59731568 is [B]OC(=O)C1(O/N=C(\C(=O)NC2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(CCl)CSC23)c2nc(NC(=O)OC(C)(C)C)sc2Cl)CCC1.

What is the InChIKey of CID 59731568?

The InChIKey is RSZVITZNVQUZEI-GZOMZLSJSA-N. The full InChI is InChI=1S/C31H32BCl2N5O10S2/c1-30(2,3)47-29(44)37-28-36-18(22(34)51-28)19(38-49-31(10-5-11-31)27(43)48-32)23(40)35-20-24(41)39-21(16(12-33)14-50-25(20)39)26(42)46-13-15-6-8-17(45-4)9-7-15/h6-9,20,25H,5,10-14H2,1-4H3,(H,35,40)(H,36,37,44)/b38-19-.

What are the key properties of CID 59731568?

CID 59731568 has a molecular weight of 780.47 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59731568 is sourced from PubChem (CID 59731568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).