CID 158057721

C₄₅H₂₇BBr₂N₅O₅ — CID 158057721

About CID 158057721

CID 158057721 (PubChem CID 158057721) has the molecular formula C₄₅H₂₇BBr₂N₅O₅ and a molecular weight of 888.36 g/mol.

Molecular Properties

• Compound Name: CID 158057721
• PubChem CID: 158057721
• Molecular Formula: C₄₅H₂₇BBr₂N₅O₅
• Molecular Weight: 888.36 g/mol
• Exact Mass: 886.05
• IUPAC Name: —
• SMILES: Brc1ccc2[nH]c3ccc(Br)cc3c2c1.O[B]Oc1nc2ccccc2o1.c1ccc2oc(-c3ccc4[nH]c5ccc(-c6nc7ccccc7o6)cc5c4c3)nc2c1
• InChI: InChI=1S/C26H15N3O2.C12H7Br2N.C7H5BNO3/c1-3-7-23-21(5-1)28-25(30-23)15-9-11-19-17(13-15)18-14-16(10-12-20(18)27-19)26-29-22-6-2-4-8-24(22)31-26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;10-8-12-7-9-5-3-1-2-4-6(5)11-7/h1-14,27H;1-6,15H;1-4,10H
• InChIKey: VPMUNPLJBWFMSC-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.36
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	3
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 158057721?

The IUPAC name of CID 158057721 (CID 158057721) is not available.

What is the SMILES notation for CID 158057721?

The canonical SMILES for CID 158057721 is Brc1ccc2[nH]c3ccc(Br)cc3c2c1.O[B]Oc1nc2ccccc2o1.c1ccc2oc(-c3ccc4[nH]c5ccc(-c6nc7ccccc7o6)cc5c4c3)nc2c1.

What is the InChIKey of CID 158057721?

The InChIKey is VPMUNPLJBWFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O2.C12H7Br2N.C7H5BNO3/c1-3-7-23-21(5-1)28-25(30-23)15-9-11-19-17(13-15)18-14-16(10-12-20(18)27-19)26-29-22-6-2-4-8-24(22)31-26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;10-8-12-7-9-5-3-1-2-4-6(5)11-7/h1-14,27H;1-6,15H;1-4,10H.

What are the key properties of CID 158057721?

CID 158057721 has a molecular weight of 888.36 g/mol, XLogP of 12.52, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158057721 is sourced from PubChem (CID 158057721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158057721 — identifiers, structure, computed properties (public domain)

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