CID 169309441

C29H21IrN5-2 — CID 169309441

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2nc3ccn4c5ccccc5nc4n3c12
InChIInChI=1S/C16H9N4.C13H12N.Ir/c1-3-7-13-11(5-1)18-16-19(13)10-9-15-17-12-6-2-4-8-14(12)20(15)16;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-7,9-10H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyGAVUXGLQTYMERE-RUHQGNAASA-N
MW637.78 g/mol
LogP6.25
Rot. Bonds3

About CID 169309441

CID 169309441 (PubChem CID 169309441) has the molecular formula C29H21IrN5-2 and a molecular weight of 637.78 g/mol.

Molecular Properties

Compound NameCID 169309441
PubChem CID169309441
Molecular FormulaC29H21IrN5-2
Molecular Weight637.78 g/mol
Exact Mass638.18
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2nc3ccn4c5ccccc5nc4n3c12
InChIInChI=1S/C16H9N4.C13H12N.Ir/c1-3-7-13-11(5-1)18-16-19(13)10-9-15-17-12-6-2-4-8-14(12)20(15)16;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-7,9-10H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyGAVUXGLQTYMERE-RUHQGNAASA-N
XLogP6.25
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 169309312
CID 169309312
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
CID 169309459
CID 169309459
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
CID 156686859
CID 171043733
CID 171043733
CID 169309364
CID 169309364
4-[dideuterio(phenyl)methyl]-5-phenyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162708287
CID 164805417
CID 164805417
[2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 155619259
CID 176752922
CID 176752922
iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164756834
CID 176753045
CID 176753045

Frequently Asked Questions

What is the IUPAC name of CID 169309441?
The IUPAC name of CID 169309441 (CID 169309441) is not available.
What is the SMILES notation for CID 169309441?
The canonical SMILES for CID 169309441 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2nc3ccn4c5ccccc5nc4n3c12.
What is the InChIKey of CID 169309441?
The InChIKey is GAVUXGLQTYMERE-RUHQGNAASA-N. The full InChI is InChI=1S/C16H9N4.C13H12N.Ir/c1-3-7-13-11(5-1)18-16-19(13)10-9-15-17-12-6-2-4-8-14(12)20(15)16;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-7,9-10H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of CID 169309441?
CID 169309441 has a molecular weight of 637.78 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309441 is sourced from PubChem (CID 169309441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).