CID 159464927

C₇₃H₈₂BBrCl₃F₄N₉O₅U — CID 159464927

About CID 159464927

CID 159464927 (PubChem CID 159464927) has the molecular formula C₇₃H₈₂BBrCl₃F₄N₉O₅U and a molecular weight of 1678.62 g/mol.

Molecular Properties

• Compound Name: CID 159464927
• PubChem CID: 159464927
• Molecular Formula: C₇₃H₈₂BBrCl₃F₄N₉O₅U
• Molecular Weight: 1678.62 g/mol
• Exact Mass: 1675.53
• IUPAC Name: —
• SMILES: CCCNc1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCNc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Clc1nccc2ccc(Br)cc12.[3H][B].[U]
• InChI: InChI=1S/C32H36F2N4O2.C19H24F2N2O.C13H14N2O2.C9H5BrClN.BH.2ClH.U/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-2-6-14-12-11-8-10(13(16)17)4-3-9(11)5-7-15-12;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;;/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;3-5,7-8H,2,6H2,1H3,(H,14,15)(H,16,17);1-5H;3*1H;/t29-,30+;18-,19+;;;;;;/m00....../s1/i;;;;1T
• InChIKey: ZIKQVLRYWNPLLG-FFEQDCAGSA-N
• XLogP: 14.54
• TPSA: 219.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.62
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159464927?

The IUPAC name of CID 159464927 (CID 159464927) is not available.

What is the SMILES notation for CID 159464927?

The canonical SMILES for CID 159464927 is CCCNc1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCNc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Clc1nccc2ccc(Br)cc12.[3H][B].[U].

What is the InChIKey of CID 159464927?

The InChIKey is ZIKQVLRYWNPLLG-FFEQDCAGSA-N. The full InChI is InChI=1S/C32H36F2N4O2.C19H24F2N2O.C13H14N2O2.C9H5BrClN.BH.2ClH.U/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-2-6-14-12-11-8-10(13(16)17)4-3-9(11)5-7-15-12;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;;/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;3-5,7-8H,2,6H2,1H3,(H,14,15)(H,16,17);1-5H;3*1H;/t29-,30+;18-,19+;;;;;;/m00....../s1/i;;;;1T;;;.

What are the key properties of CID 159464927?

CID 159464927 has a molecular weight of 1678.62 g/mol, XLogP of 14.54, 25 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159464927 is sourced from PubChem (CID 159464927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159464927 — identifiers, structure, computed properties (public domain)

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