CID 159895659

C₉₁H₇₈B₂Br₄N₂₁O₆S — CID 159895659

About CID 159895659

CID 159895659 (PubChem CID 159895659) has the molecular formula C₉₁H₇₈B₂Br₄N₂₁O₆S and a molecular weight of 1935.07 g/mol.

Molecular Properties

• Compound Name: CID 159895659
• PubChem CID: 159895659
• Molecular Formula: C₉₁H₇₈B₂Br₄N₂₁O₆S
• Molecular Weight: 1935.07 g/mol
• Exact Mass: 1930.31
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)C(Br)c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)Cc2ccc3ncc(Br)cc3n2)n1.[B]=NS
• InChI: InChI=1S/C24H17N7.C21H14BrN5.C16H11Br2N3O.C16H12BrN3O.C14H23BN2O4.BHNS/c1-15-5-4-6-19(28-15)23-24(31-10-3-2-7-22(31)30-23)20-9-8-18-21(29-20)11-16(12-25-18)17-13-26-27-14-17;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(22)12-23-15;1-9-3-2-4-13(20-9)16(22)15(18)12-6-5-11-14(21-12)7-10(17)8-19-11;1-10-3-2-4-14(19-10)16(21)8-12-5-6-13-15(20-12)7-11(17)9-18-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-3/h2-14H,1H3,(H,26,27);2-12H,1H3;2-8,15H,1H3;2-7,9H,8H2,1H3;8-9H,1-7H3;3H
• InChIKey: PSHCIOJJHDRBAU-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 327.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.07
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159895659?

The IUPAC name of CID 159895659 (CID 159895659) is not available.

What is the SMILES notation for CID 159895659?

The canonical SMILES for CID 159895659 is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)C(Br)c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)Cc2ccc3ncc(Br)cc3n2)n1.[B]=NS.

What is the InChIKey of CID 159895659?

The InChIKey is PSHCIOJJHDRBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7.C21H14BrN5.C16H11Br2N3O.C16H12BrN3O.C14H23BN2O4.BHNS/c1-15-5-4-6-19(28-15)23-24(31-10-3-2-7-22(31)30-23)20-9-8-18-21(29-20)11-16(12-25-18)17-13-26-27-14-17;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(22)12-23-15;1-9-3-2-4-13(20-9)16(22)15(18)12-6-5-11-14(21-12)7-10(17)8-19-11;1-10-3-2-4-14(19-10)16(21)8-12-5-6-13-15(20-12)7-11(17)9-18-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-3/h2-14H,1H3,(H,26,27);2-12H,1H3;2-8,15H,1H3;2-7,9H,8H2,1H3;8-9H,1-7H3;3H.

What are the key properties of CID 159895659?

CID 159895659 has a molecular weight of 1935.07 g/mol, XLogP of 19.87, 12 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159895659 is sourced from PubChem (CID 159895659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159895659 — identifiers, structure, computed properties (public domain)

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