CID 172929062

C39H36BClIN3O8S2 — CID 172929062

About CID 172929062

CID 172929062 (PubChem CID 172929062) has the molecular formula C39H36BClIN3O8S2 and a molecular weight of 912.03 g/mol.

Molecular Properties

• Compound Name: CID 172929062
• PubChem CID: 172929062
• Molecular Formula: C39H36BClIN3O8S2
• Molecular Weight: 912.03 g/mol
• Exact Mass: 911.08
• IUPAC Name: —
• SMILES: COc1ccc(COC(=O)C2=C(CCl)CSC3[C@H](CC(=O)/C(=N\O[C@@H](C)C(=O)OC(c4ccccc4)c4ccccc4)c4csc(C)n4)C(=O)N23)cc1.[B]I
• InChI: InChI=1S/C39H36ClN3O8S2.BI/c1-23(38(46)50-35(26-10-6-4-7-11-26)27-12-8-5-9-13-27)51-42-33(31-22-52-24(2)41-31)32(44)18-30-36(45)43-34(28(19-40)21-53-37(30)43)39(47)49-20-25-14-16-29(48-3)17-15-25;1-2/h4-17,22-23,30,35,37H,18-21H2,1-3H3;/b42-33-;/t23-,30+,37?;/m0./s1
• InChIKey: VZWGSQBZMFMGBB-GGHPOGHPSA-N
• XLogP: 7.13
• TPSA: 133.69 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.03
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of CID 172929062?

The IUPAC name of CID 172929062 (CID 172929062) is not available.

What is the SMILES notation for CID 172929062?

The canonical SMILES for CID 172929062 is COc1ccc(COC(=O)C2=C(CCl)CSC3[C@H](CC(=O)/C(=N\O[C@@H](C)C(=O)OC(c4ccccc4)c4ccccc4)c4csc(C)n4)C(=O)N23)cc1.[B]I.

What is the InChIKey of CID 172929062?

The InChIKey is VZWGSQBZMFMGBB-GGHPOGHPSA-N. The full InChI is InChI=1S/C39H36ClN3O8S2.BI/c1-23(38(46)50-35(26-10-6-4-7-11-26)27-12-8-5-9-13-27)51-42-33(31-22-52-24(2)41-31)32(44)18-30-36(45)43-34(28(19-40)21-53-37(30)43)39(47)49-20-25-14-16-29(48-3)17-15-25;1-2/h4-17,22-23,30,35,37H,18-21H2,1-3H3;/b42-33-;/t23-,30+,37?;/m0./s1.

What are the key properties of CID 172929062?

CID 172929062 has a molecular weight of 912.03 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172929062 is sourced from PubChem (CID 172929062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).