CID 158235253

C26H26BCl2F6N6 — CID 158235253

IUPAC—
SMILESCN(C)c1cc[n+](-c2ccc(C(F)(F)F)cn2)cc1.CN(C)c1ccncc1.FC(F)(F)c1ccc(Cl)nc1.[B].[Cl-]
InChIInChI=1S/C13H13F3N3.C7H10N2.C6H3ClF3N.B.ClH/c1-18(2)11-5-7-19(8-6-11)12-4-3-10(9-17-12)13(14,15)16;1-9(2)7-3-5-8-6-4-7;7-5-2-1-4(3-11-5)6(8,9)10;;/h3-9H,1-2H3;3-6H,1-2H3;1-3H;;1H/q+1;;;;/p-1
InChIKeyZHUWQBFYQOCHCE-UHFFFAOYSA-M
MW618.24 g/mol
LogP2.97
Rot. Bonds3

About CID 158235253

CID 158235253 (PubChem CID 158235253) has the molecular formula C26H26BCl2F6N6 and a molecular weight of 618.24 g/mol.

Molecular Properties

Compound NameCID 158235253
PubChem CID158235253
Molecular FormulaC26H26BCl2F6N6
Molecular Weight618.24 g/mol
Exact Mass617.16
IUPAC Name—
SMILESCN(C)c1cc[n+](-c2ccc(C(F)(F)F)cn2)cc1.CN(C)c1ccncc1.FC(F)(F)c1ccc(Cl)nc1.[B].[Cl-]
InChIInChI=1S/C13H13F3N3.C7H10N2.C6H3ClF3N.B.ClH/c1-18(2)11-5-7-19(8-6-11)12-4-3-10(9-17-12)13(14,15)16;1-9(2)7-3-5-8-6-4-7;7-5-2-1-4(3-11-5)6(8,9)10;;/h3-9H,1-2H3;3-6H,1-2H3;1-3H;;1H/q+1;;;;/p-1
InChIKeyZHUWQBFYQOCHCE-UHFFFAOYSA-M
XLogP2.97
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158235253?
The IUPAC name of CID 158235253 (CID 158235253) is not available.
What is the SMILES notation for CID 158235253?
The canonical SMILES for CID 158235253 is CN(C)c1cc[n+](-c2ccc(C(F)(F)F)cn2)cc1.CN(C)c1ccncc1.FC(F)(F)c1ccc(Cl)nc1.[B].[Cl-].
What is the InChIKey of CID 158235253?
The InChIKey is ZHUWQBFYQOCHCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F3N3.C7H10N2.C6H3ClF3N.B.ClH/c1-18(2)11-5-7-19(8-6-11)12-4-3-10(9-17-12)13(14,15)16;1-9(2)7-3-5-8-6-4-7;7-5-2-1-4(3-11-5)6(8,9)10;;/h3-9H,1-2H3;3-6H,1-2H3;1-3H;;1H/q+1;;;;/p-1.
What are the key properties of CID 158235253?
CID 158235253 has a molecular weight of 618.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158235253 is sourced from PubChem (CID 158235253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).