CID 158821631

C₆₁H₆₅B₂Br₂N₄O₁₃ — CID 158821631

About CID 158821631

CID 158821631 (PubChem CID 158821631) has the molecular formula C₆₁H₆₅B₂Br₂N₄O₁₃ and a molecular weight of 1243.64 g/mol.

Molecular Properties

• Compound Name: CID 158821631
• PubChem CID: 158821631
• Molecular Formula: C₆₁H₆₅B₂Br₂N₄O₁₃
• Molecular Weight: 1243.64 g/mol
• Exact Mass: 1241.31
• IUPAC Name: —
• SMILES: Brc1cccc2[nH]ccc12.CC.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(Br)cccc21.OB(O)c1ccoc1
• InChI: InChI=1S/C17H17BNO5.C17H17NO3.C13H14BrNO2.C8H6BrN.C4H5BO3.C2H6/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21;1-17(2,3)21-16(19)18-9-7-14-13(5-4-6-15(14)18)12-8-10-20-11-12;1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;9-7-2-1-3-8-6(7)4-5-10-8;6-5(7)4-1-2-8-3-4;1-2/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H;1-2H3
• InChIKey: VVFDBKVKTDOSPV-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 218.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.64
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158821631?

The IUPAC name of CID 158821631 (CID 158821631) is not available.

What is the SMILES notation for CID 158821631?

The canonical SMILES for CID 158821631 is Brc1cccc2[nH]ccc12.CC.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(Br)cccc21.OB(O)c1ccoc1.

What is the InChIKey of CID 158821631?

The InChIKey is VVFDBKVKTDOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BNO5.C17H17NO3.C13H14BrNO2.C8H6BrN.C4H5BO3.C2H6/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21;1-17(2,3)21-16(19)18-9-7-14-13(5-4-6-15(14)18)12-8-10-20-11-12;1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;9-7-2-1-3-8-6(7)4-5-10-8;6-5(7)4-1-2-8-3-4;1-2/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H;1-2H3.

What are the key properties of CID 158821631?

CID 158821631 has a molecular weight of 1243.64 g/mol, XLogP of 15.38, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158821631 is sourced from PubChem (CID 158821631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158821631 — identifiers, structure, computed properties (public domain)

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