CID 164795970

C34H25IrN4 — CID 164795970

IUPAC—
SMILESCN1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C22H15N3.C12H10N.Ir/c1-23-11-12-24(14-23)15-9-10-21-19(13-15)18-7-4-6-17-16-5-2-3-8-20(16)25(21)22(17)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14H,1H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyRDOLPUURSKNZDX-UHFFFAOYSA-N
MW681.82 g/mol
LogP7.83
Rot. Bonds2

About CID 164795970

CID 164795970 (PubChem CID 164795970) has the molecular formula C34H25IrN4 and a molecular weight of 681.82 g/mol.

Molecular Properties

Compound NameCID 164795970
PubChem CID164795970
Molecular FormulaC34H25IrN4
Molecular Weight681.82 g/mol
Exact Mass682.17
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C22H15N3.C12H10N.Ir/c1-23-11-12-24(14-23)15-9-10-21-19(13-15)18-7-4-6-17-16-5-2-3-8-20(16)25(21)22(17)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14H,1H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyRDOLPUURSKNZDX-UHFFFAOYSA-N
XLogP7.83
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164796179
CID 164796179
CID 164795994
CID 164795994
CID 164796295
CID 164796295
CID 164796203
CID 164796203
CID 164796091
CID 164796091
CID 164795893
CID 164795893
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
CID 164795810
CID 164795810
1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
CID 171745628
CID 164796105
CID 164796105
CID 162074991
CID 162074991
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444

Frequently Asked Questions

What is the IUPAC name of CID 164795970?
The IUPAC name of CID 164795970 (CID 164795970) is not available.
What is the SMILES notation for CID 164795970?
The canonical SMILES for CID 164795970 is CN1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3].
What is the InChIKey of CID 164795970?
The InChIKey is RDOLPUURSKNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3.C12H10N.Ir/c1-23-11-12-24(14-23)15-9-10-21-19(13-15)18-7-4-6-17-16-5-2-3-8-20(16)25(21)22(17)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14H,1H3;2-5,7-9H,1H3;/q-2;-1;+3.
What are the key properties of CID 164795970?
CID 164795970 has a molecular weight of 681.82 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164795970 is sourced from PubChem (CID 164795970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).