2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine

C37H36IrN2-2 — CID 140677068

IUPAC2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine
SMILESCC1(C)c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2C(C)(C)C1(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H28N.C11H8N.Ir/c1-24(2)21-13-12-20(16-22(21)25(3,4)26(24,5)6)23-17-19(14-15-27-23)18-10-8-7-9-11-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-11,13-17H,1-6H3;1-6,8-9H;/q2*-1;
InChIKeyFPQOVZMTPYRRED-UHFFFAOYSA-N
MW700.93 g/mol
LogP9.36
Rot. Bonds3

About 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine

2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine (PubChem CID 140677068) has the molecular formula C37H36IrN2-2 and a molecular weight of 700.93 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine
PubChem CID140677068
Molecular FormulaC37H36IrN2-2
Molecular Weight700.93 g/mol
Exact Mass701.25
IUPAC Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine
SMILESCC1(C)c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2C(C)(C)C1(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H28N.C11H8N.Ir/c1-24(2)21-13-12-20(16-22(21)25(3,4)26(24,5)6)23-17-19(14-15-27-23)18-10-8-7-9-11-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-11,13-17H,1-6H3;1-6,8-9H;/q2*-1;
InChIKeyFPQOVZMTPYRRED-UHFFFAOYSA-N
XLogP9.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 59.36
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 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine (CID 140677068) is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine is CC1(C)c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2C(C)(C)C1(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
The InChIKey is FPQOVZMTPYRRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N.C11H8N.Ir/c1-24(2)21-13-12-20(16-22(21)25(3,4)26(24,5)6)23-17-19(14-15-27-23)18-10-8-7-9-11-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-11,13-17H,1-6H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine?
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine has a molecular weight of 700.93 g/mol, XLogP of 9.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-phenylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 140677068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).