CID 164796105

C37H25IrN4 — CID 164796105

IUPAC—
SMILESCN1[CH-]N(c2[c-]ccc3c2c2cccc4c5ccccc5n3c42)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H17N3.C11H8N.Ir/c1-27-16-28(22-13-5-4-12-21(22)27)23-14-7-15-24-25(23)19-10-6-9-18-17-8-2-3-11-20(17)29(24)26(18)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13,15-16H,1H3;1-6,8-9H;/q-2;-1;+3
InChIKeyZHPXNOKVQPFKTJ-UHFFFAOYSA-N
MW717.85 g/mol
LogP8.89
Rot. Bonds2

About CID 164796105

CID 164796105 (PubChem CID 164796105) has the molecular formula C37H25IrN4 and a molecular weight of 717.85 g/mol.

Molecular Properties

Compound NameCID 164796105
PubChem CID164796105
Molecular FormulaC37H25IrN4
Molecular Weight717.85 g/mol
Exact Mass718.17
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]ccc3c2c2cccc4c5ccccc5n3c42)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H17N3.C11H8N.Ir/c1-27-16-28(22-13-5-4-12-21(22)27)23-14-7-15-24-25(23)19-10-6-9-18-17-8-2-3-11-20(17)29(24)26(18)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13,15-16H,1H3;1-6,8-9H;/q-2;-1;+3
InChIKeyZHPXNOKVQPFKTJ-UHFFFAOYSA-N
XLogP8.89
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 58.89
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 164795893
CID 164795893
CID 164795810
CID 164795810
CID 164795877
CID 164795877
CID 164796091
CID 164796091
CID 164796133
CID 164796133
CID 164796179
CID 164796179
CID 164795994
CID 164795994
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 164795970
CID 164795970
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
CID 177271340
CID 177271340
CID 164803445
CID 164803445

Frequently Asked Questions

What is the IUPAC name of CID 164796105?
The IUPAC name of CID 164796105 (CID 164796105) is not available.
What is the SMILES notation for CID 164796105?
The canonical SMILES for CID 164796105 is CN1[CH-]N(c2[c-]ccc3c2c2cccc4c5ccccc5n3c42)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164796105?
The InChIKey is ZHPXNOKVQPFKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3.C11H8N.Ir/c1-27-16-28(22-13-5-4-12-21(22)27)23-14-7-15-24-25(23)19-10-6-9-18-17-8-2-3-11-20(17)29(24)26(18)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13,15-16H,1H3;1-6,8-9H;/q-2;-1;+3.
What are the key properties of CID 164796105?
CID 164796105 has a molecular weight of 717.85 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796105 is sourced from PubChem (CID 164796105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).