CID 159528696

C96H57BBrO8 — CID 159528696

About CID 159528696

CID 159528696 (PubChem CID 159528696) has the molecular formula C96H57BBrO8 and a molecular weight of 1429.22 g/mol.

Molecular Properties

• Compound Name: CID 159528696
• PubChem CID: 159528696
• Molecular Formula: C96H57BBrO8
• Molecular Weight: 1429.22 g/mol
• Exact Mass: 1427.33
• IUPAC Name: —
• SMILES: Brc1c2oc3ccc(-c4ccccc4)cc3c2cc2oc3ccc(-c4ccccc4)cc3c12.O[B]Oc1ccc2oc3ccc(-c4ccccc4)cc3c2c1.c1ccc(-c2ccc3oc4ccc(-c5c6oc7ccc(-c8ccccc8)cc7c6cc6oc7ccc(-c8ccccc8)cc7c56)cc4c3c2)cc1
• InChI: InChI=1S/C48H28O3.C30H17BrO2.C18H12BO3/c1-4-10-29(11-5-1)32-16-20-41-36(24-32)37-27-35(19-23-42(37)49-41)46-47-40-26-34(31-14-8-3-9-15-31)18-22-44(40)50-45(47)28-39-38-25-33(30-12-6-2-7-13-30)17-21-43(38)51-48(39)46;31-29-28-24-16-21(19-9-5-2-6-10-19)12-14-26(24)32-27(28)17-23-22-15-20(18-7-3-1-4-8-18)11-13-25(22)33-30(23)29;20-19-22-14-7-9-18-16(11-14)15-10-13(6-8-17(15)21-18)12-4-2-1-3-5-12/h1-28H;1-17H;1-11,20H
• InChIKey: LMLDAOVGRGAKEE-UHFFFAOYSA-N
• XLogP: 27.79
• TPSA: 108.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.22
LogP ≤ 5	27.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159528696?

The IUPAC name of CID 159528696 (CID 159528696) is not available.

What is the SMILES notation for CID 159528696?

The canonical SMILES for CID 159528696 is Brc1c2oc3ccc(-c4ccccc4)cc3c2cc2oc3ccc(-c4ccccc4)cc3c12.O[B]Oc1ccc2oc3ccc(-c4ccccc4)cc3c2c1.c1ccc(-c2ccc3oc4ccc(-c5c6oc7ccc(-c8ccccc8)cc7c6cc6oc7ccc(-c8ccccc8)cc7c56)cc4c3c2)cc1.

What is the InChIKey of CID 159528696?

The InChIKey is LMLDAOVGRGAKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O3.C30H17BrO2.C18H12BO3/c1-4-10-29(11-5-1)32-16-20-41-36(24-32)37-27-35(19-23-42(37)49-41)46-47-40-26-34(31-14-8-3-9-15-31)18-22-44(40)50-45(47)28-39-38-25-33(30-12-6-2-7-13-30)17-21-43(38)51-48(39)46;31-29-28-24-16-21(19-9-5-2-6-10-19)12-14-26(24)32-27(28)17-23-22-15-20(18-7-3-1-4-8-18)11-13-25(22)33-30(23)29;20-19-22-14-7-9-18-16(11-14)15-10-13(6-8-17(15)21-18)12-4-2-1-3-5-12/h1-28H;1-17H;1-11,20H.

What are the key properties of CID 159528696?

CID 159528696 has a molecular weight of 1429.22 g/mol, XLogP of 27.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159528696 is sourced from PubChem (CID 159528696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).