CID 155645237

C34H23F3IrN11O-5 — CID 155645237

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir]
InChIInChI=1S/C19H9F3N6O.C15H14N5.Ir/c20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h1-4,6-10H;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyJRSQKKNPSBICLD-UHFFFAOYSA-N
MW850.84 g/mol
LogP5.97
Rot. Bonds5

About CID 155645237

CID 155645237 (PubChem CID 155645237) has the molecular formula C34H23F3IrN11O-5 and a molecular weight of 850.84 g/mol.

Molecular Properties

Compound NameCID 155645237
PubChem CID155645237
Molecular FormulaC34H23F3IrN11O-5
Molecular Weight850.84 g/mol
Exact Mass851.17
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir]
InChIInChI=1S/C19H9F3N6O.C15H14N5.Ir/c20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h1-4,6-10H;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyJRSQKKNPSBICLD-UHFFFAOYSA-N
XLogP5.97
TPSA116.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.84
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 155645237?
The IUPAC name of CID 155645237 (CID 155645237) is not available.
What is the SMILES notation for CID 155645237?
The canonical SMILES for CID 155645237 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].
What is the InChIKey of CID 155645237?
The InChIKey is JRSQKKNPSBICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N6O.C15H14N5.Ir/c20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h1-4,6-10H;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of CID 155645237?
CID 155645237 has a molecular weight of 850.84 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155645237 is sourced from PubChem (CID 155645237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).