CID 164795994

C36H29IrN4 — CID 164795994

IUPAC—
SMILESCCCCN1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H21N3.C11H8N.Ir/c1-2-3-13-26-14-15-27(17-26)18-11-12-24-22(16-18)21-9-6-8-20-19-7-4-5-10-23(19)28(24)25(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-15,17H,2-3,13H2,1H3;1-6,8-9H;/q-2;-1;+3
InChIKeyVRHINTFTQPLWCJ-UHFFFAOYSA-N
MW709.87 g/mol
LogP8.70
Rot. Bonds5

About CID 164795994

CID 164795994 (PubChem CID 164795994) has the molecular formula C36H29IrN4 and a molecular weight of 709.87 g/mol.

Molecular Properties

Compound NameCID 164795994
PubChem CID164795994
Molecular FormulaC36H29IrN4
Molecular Weight709.87 g/mol
Exact Mass710.20
IUPAC Name—
SMILESCCCCN1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H21N3.C11H8N.Ir/c1-2-3-13-26-14-15-27(17-26)18-11-12-24-22(16-18)21-9-6-8-20-19-7-4-5-10-23(19)28(24)25(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-15,17H,2-3,13H2,1H3;1-6,8-9H;/q-2;-1;+3
InChIKeyVRHINTFTQPLWCJ-UHFFFAOYSA-N
XLogP8.70
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 58.70
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

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CID 164796179
CID 164795970
CID 164795970
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CID 164795893
CID 164795877
CID 164795877
CID 164796105
CID 164796105
CID 164796295
CID 164796295
CID 164796124
CID 164796124
CID 164796203
CID 164796203
CID 164795888
CID 164795888
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
CID 164796091
CID 164796091
CID 164796133
CID 164796133

Frequently Asked Questions

What is the IUPAC name of CID 164795994?
The IUPAC name of CID 164795994 (CID 164795994) is not available.
What is the SMILES notation for CID 164795994?
The canonical SMILES for CID 164795994 is CCCCN1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164795994?
The InChIKey is VRHINTFTQPLWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3.C11H8N.Ir/c1-2-3-13-26-14-15-27(17-26)18-11-12-24-22(16-18)21-9-6-8-20-19-7-4-5-10-23(19)28(24)25(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-15,17H,2-3,13H2,1H3;1-6,8-9H;/q-2;-1;+3.
What are the key properties of CID 164795994?
CID 164795994 has a molecular weight of 709.87 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164795994 is sourced from PubChem (CID 164795994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).