CID 162228918

C48H27BBr3O6 — CID 162228918

About CID 162228918

CID 162228918 (PubChem CID 162228918) has the molecular formula C48H27BBr3O6 and a molecular weight of 950.26 g/mol.

Molecular Properties

• Compound Name: CID 162228918
• PubChem CID: 162228918
• Molecular Formula: C48H27BBr3O6
• Molecular Weight: 950.26 g/mol
• Exact Mass: 946.95
• IUPAC Name: —
• SMILES: Brc1ccc2oc3c(ccc4c5cc(-c6ccccc6)ccc5oc43)c2c1.Brc1ccc2oc3c(ccc4c5cc(Br)ccc5oc43)c2c1.O[B]Oc1ccccc1
• InChI: InChI=1S/C24H13BrO2.C18H8Br2O2.C6H6BO2/c25-16-7-11-22-20(13-16)18-9-8-17-19-12-15(14-4-2-1-3-5-14)6-10-21(19)26-23(17)24(18)27-22;19-9-1-5-15-13(7-9)11-3-4-12-14-8-10(20)2-6-16(14)22-18(12)17(11)21-15;8-7-9-6-4-2-1-3-5-6/h1-13H;1-8H;1-5,8H
• InChIKey: UZFGUVDGTMJRSM-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 82.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.26
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162228918?

The IUPAC name of CID 162228918 (CID 162228918) is not available.

What is the SMILES notation for CID 162228918?

The canonical SMILES for CID 162228918 is Brc1ccc2oc3c(ccc4c5cc(-c6ccccc6)ccc5oc43)c2c1.Brc1ccc2oc3c(ccc4c5cc(Br)ccc5oc43)c2c1.O[B]Oc1ccccc1.

What is the InChIKey of CID 162228918?

The InChIKey is UZFGUVDGTMJRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrO2.C18H8Br2O2.C6H6BO2/c25-16-7-11-22-20(13-16)18-9-8-17-19-12-15(14-4-2-1-3-5-14)6-10-21(19)26-23(17)24(18)27-22;19-9-1-5-15-13(7-9)11-3-4-12-14-8-10(20)2-6-16(14)22-18(12)17(11)21-15;8-7-9-6-4-2-1-3-5-6/h1-13H;1-8H;1-5,8H.

What are the key properties of CID 162228918?

CID 162228918 has a molecular weight of 950.26 g/mol, XLogP of 15.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162228918 is sourced from PubChem (CID 162228918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).