CID 140670914

C19H13F4N6O+ — CID 140670914

IUPAC—
SMILESOC(Cc1ccn[nH]1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2N=[C+]C=N2)cn1
InChIInChI=1S/C19H13F4N6O/c20-12-1-3-15(16(21)9-12)18(30,10-13-5-6-25-28-13)19(22,23)17-4-2-14(11-24-17)29-26-7-8-27-29/h1-7,9,11,30H,10H2,(H,25,28)/q+1
InChIKeyDMSXPAYWWINKDZ-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.97
Rot. Bonds6

About CID 140670914

CID 140670914 (PubChem CID 140670914) has the molecular formula C19H13F4N6O+ and a molecular weight of 417.35 g/mol.

Molecular Properties

Compound NameCID 140670914
PubChem CID140670914
Molecular FormulaC19H13F4N6O+
Molecular Weight417.35 g/mol
Exact Mass417.11
IUPAC Name—
SMILESOC(Cc1ccn[nH]1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2N=[C+]C=N2)cn1
InChIInChI=1S/C19H13F4N6O/c20-12-1-3-15(16(21)9-12)18(30,10-13-5-6-25-28-13)19(22,23)17-4-2-14(11-24-17)29-26-7-8-27-29/h1-7,9,11,30H,10H2,(H,25,28)/q+1
InChIKeyDMSXPAYWWINKDZ-UHFFFAOYSA-N
XLogP2.97
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140670914?
The IUPAC name of CID 140670914 (CID 140670914) is not available.
What is the SMILES notation for CID 140670914?
The canonical SMILES for CID 140670914 is OC(Cc1ccn[nH]1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2N=[C+]C=N2)cn1.
What is the InChIKey of CID 140670914?
The InChIKey is DMSXPAYWWINKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N6O/c20-12-1-3-15(16(21)9-12)18(30,10-13-5-6-25-28-13)19(22,23)17-4-2-14(11-24-17)29-26-7-8-27-29/h1-7,9,11,30H,10H2,(H,25,28)/q+1.
What are the key properties of CID 140670914?
CID 140670914 has a molecular weight of 417.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140670914 is sourced from PubChem (CID 140670914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).