CID 177271331

C33H26IrN4-2 — CID 177271331

IUPAC—
SMILESCC(C)(C)c1nc2cccc3c2n1-c1ccc[c-]c1-c1ncccc1-3.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H18N3.C11H8N.Ir/c1-22(2,3)21-24-17-11-6-9-15-14-10-7-13-23-19(14)16-8-4-5-12-18(16)25(21)20(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,9-13H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyYVXIONXFESPJJT-UHFFFAOYSA-N
MW670.82 g/mol
LogP7.71
Rot. Bonds1

About CID 177271331

CID 177271331 (PubChem CID 177271331) has the molecular formula C33H26IrN4-2 and a molecular weight of 670.82 g/mol.

Molecular Properties

Compound NameCID 177271331
PubChem CID177271331
Molecular FormulaC33H26IrN4-2
Molecular Weight670.82 g/mol
Exact Mass671.18
IUPAC Name—
SMILESCC(C)(C)c1nc2cccc3c2n1-c1ccc[c-]c1-c1ncccc1-3.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H18N3.C11H8N.Ir/c1-22(2,3)21-24-17-11-6-9-15-14-10-7-13-23-19(14)16-8-4-5-12-18(16)25(21)20(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,9-13H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyYVXIONXFESPJJT-UHFFFAOYSA-N
XLogP7.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 57.71
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 177271340
CID 177271340
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iridium;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
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iridium;tris(2-phenylpyridine)
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2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
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iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
CID 59865388
CID 59865388
CID 164734290
CID 164734290
6-bromo-5,5-dimethyl-9H-indeno[1,2-b]pyridin-9-ide;iridium;2-phenylpyridine
CID 59757340
chlorozinc(1+);2-phenylpyridine
CID 59773311

Frequently Asked Questions

What is the IUPAC name of CID 177271331?
The IUPAC name of CID 177271331 (CID 177271331) is not available.
What is the SMILES notation for CID 177271331?
The canonical SMILES for CID 177271331 is CC(C)(C)c1nc2cccc3c2n1-c1ccc[c-]c1-c1ncccc1-3.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 177271331?
The InChIKey is YVXIONXFESPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N3.C11H8N.Ir/c1-22(2,3)21-24-17-11-6-9-15-14-10-7-13-23-19(14)16-8-4-5-12-18(16)25(21)20(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,9-13H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 177271331?
CID 177271331 has a molecular weight of 670.82 g/mol, XLogP of 7.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177271331 is sourced from PubChem (CID 177271331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).