CID 155645245

C34H23F3IrN11S-5 — CID 155645245

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir]
InChIInChI=1S/C19H9F3N6S.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;
InChIKeyVDLWDAIXXUTTRU-UHFFFAOYSA-N
MW866.91 g/mol
LogP6.33
Rot. Bonds5

About CID 155645245

CID 155645245 (PubChem CID 155645245) has the molecular formula C34H23F3IrN11S-5 and a molecular weight of 866.91 g/mol.

Molecular Properties

Compound NameCID 155645245
PubChem CID155645245
Molecular FormulaC34H23F3IrN11S-5
Molecular Weight866.91 g/mol
Exact Mass867.15
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir]
InChIInChI=1S/C19H9F3N6S.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;
InChIKeyVDLWDAIXXUTTRU-UHFFFAOYSA-N
XLogP6.33
TPSA107.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 56.33
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 155645245?
The IUPAC name of CID 155645245 (CID 155645245) is not available.
What is the SMILES notation for CID 155645245?
The canonical SMILES for CID 155645245 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].
What is the InChIKey of CID 155645245?
The InChIKey is VDLWDAIXXUTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N6S.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 155645245?
CID 155645245 has a molecular weight of 866.91 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155645245 is sourced from PubChem (CID 155645245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).