iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine

C29H28IrN2-2 — CID 140677107

IUPACiridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
SMILESCC1(C)CC(C)(C)c2cc(-c3[c-]cccc3)ncc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H20N.C11H8N.Ir/c1-17(2)12-18(3,4)15-11-19-16(10-14(15)17)13-8-6-5-7-9-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11H,12H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeySOFYFRZXPMVPEA-UHFFFAOYSA-N
MW596.77 g/mol
LogP7.05
Rot. Bonds2

About iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine

iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine (PubChem CID 140677107) has the molecular formula C29H28IrN2-2 and a molecular weight of 596.77 g/mol. Its IUPAC name is iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
PubChem CID140677107
Molecular FormulaC29H28IrN2-2
Molecular Weight596.77 g/mol
Exact Mass597.19
IUPAC Nameiridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
SMILESCC1(C)CC(C)(C)c2cc(-c3[c-]cccc3)ncc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H20N.C11H8N.Ir/c1-17(2)12-18(3,4)15-11-19-16(10-14(15)17)13-8-6-5-7-9-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11H,12H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeySOFYFRZXPMVPEA-UHFFFAOYSA-N
XLogP7.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 140789866
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CID 54724512
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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine?
The IUPAC name of iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine (CID 140677107) is iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine?
The canonical SMILES for iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine is CC1(C)CC(C)(C)c2cc(-c3[c-]cccc3)ncc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine?
The InChIKey is SOFYFRZXPMVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N.C11H8N.Ir/c1-17(2)12-18(3,4)15-11-19-16(10-14(15)17)13-8-6-5-7-9-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11H,12H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine?
iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine has a molecular weight of 596.77 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine is sourced from PubChem (CID 140677107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).