CID 159425606

C₃₅H₃₇BClF₆N₆O₂ — CID 159425606

About CID 159425606

CID 159425606 (PubChem CID 159425606) has the molecular formula C₃₅H₃₇BClF₆N₆O₂ and a molecular weight of 733.97 g/mol.

Molecular Properties

• Compound Name: CID 159425606
• PubChem CID: 159425606
• Molecular Formula: C₃₅H₃₇BClF₆N₆O₂
• Molecular Weight: 733.97 g/mol
• Exact Mass: 733.27
• IUPAC Name: —
• SMILES: C.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O[B]Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C17H16F3N3.C10H12ClN3.C7H5BF3O2.CH4/c18-17(19,20)12-4-1-3-11(9-12)14-6-7-15-16(22-14)21-13-5-2-8-23(15)10-13;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,21,22);3-4,7H,1-2,5-6H2,(H,12,13);1-4,12H;1H4/t13-;7-;;/m00../s1
• InChIKey: IQOSFFTVMLBRDW-YQUQRJIZSA-N
• XLogP: 8.54
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.97
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 159425606?

The IUPAC name of CID 159425606 (CID 159425606) is not available.

What is the SMILES notation for CID 159425606?

The canonical SMILES for CID 159425606 is C.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O[B]Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of CID 159425606?

The InChIKey is IQOSFFTVMLBRDW-YQUQRJIZSA-N. The full InChI is InChI=1S/C17H16F3N3.C10H12ClN3.C7H5BF3O2.CH4/c18-17(19,20)12-4-1-3-11(9-12)14-6-7-15-16(22-14)21-13-5-2-8-23(15)10-13;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,21,22);3-4,7H,1-2,5-6H2,(H,12,13);1-4,12H;1H4/t13-;7-;;/m00../s1.

What are the key properties of CID 159425606?

CID 159425606 has a molecular weight of 733.97 g/mol, XLogP of 8.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159425606 is sourced from PubChem (CID 159425606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159425606 — identifiers, structure, computed properties (public domain)

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