4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine

C32H30IrN2-2 — CID 156655122

IUPAC4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1cc(C23CC4CC(CC(C4)C2)C3)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H22N.C11H8N.Ir/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)21-12-15-8-16(13-21)10-17(9-15)14-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4,6-7,11,15-17H,8-10,12-14H2;1-6,8-9H;/q2*-1;
InChIKeyVOMRSGWSHHUBRK-UHFFFAOYSA-N
MW634.82 g/mol
LogP7.56
Rot. Bonds3

About 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine

4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine (PubChem CID 156655122) has the molecular formula C32H30IrN2-2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine
PubChem CID156655122
Molecular FormulaC32H30IrN2-2
Molecular Weight634.82 g/mol
Exact Mass635.20
IUPAC Name4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1cc(C23CC4CC(CC(C4)C2)C3)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H22N.C11H8N.Ir/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)21-12-15-8-16(13-21)10-17(9-15)14-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4,6-7,11,15-17H,8-10,12-14H2;1-6,8-9H;/q2*-1;
InChIKeyVOMRSGWSHHUBRK-UHFFFAOYSA-N
XLogP7.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.56
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine (CID 156655122) is 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine is [Ir].[c-]1ccccc1-c1cc(C23CC4CC(CC(C4)C2)C3)ccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine?
The InChIKey is VOMRSGWSHHUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C11H8N.Ir/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)21-12-15-8-16(13-21)10-17(9-15)14-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-4,6-7,11,15-17H,8-10,12-14H2;1-6,8-9H;/q2*-1;.
What are the key properties of 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine?
4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine has a molecular weight of 634.82 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-phenylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 156655122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).