tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)

C57H51IrN6 — CID 58401855

IUPACtris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.[Ir+3]
InChIInChI=1S/3C19H17N2.Ir/c3*1-19(2)16-10-5-4-7-13(16)14-8-6-9-15(18(14)19)17-11-21(3)12-20-17;/h3*4-8,10-12H,1-3H3;/q3*-1;+3
InChIKeyBZKPLWFXIMCTEH-UHFFFAOYSA-N
MW1012.29 g/mol
LogP12.58
Rot. Bonds3

About tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)

tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+) (PubChem CID 58401855) has the molecular formula C57H51IrN6 and a molecular weight of 1012.29 g/mol. Its IUPAC name is tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)
PubChem CID58401855
Molecular FormulaC57H51IrN6
Molecular Weight1012.29 g/mol
Exact Mass1012.38
IUPAC Nametris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.[Ir+3]
InChIInChI=1S/3C19H17N2.Ir/c3*1-19(2)16-10-5-4-7-13(16)14-8-6-9-15(18(14)19)17-11-21(3)12-20-17;/h3*4-8,10-12H,1-3H3;/q3*-1;+3
InChIKeyBZKPLWFXIMCTEH-UHFFFAOYSA-N
XLogP12.58
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.29
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)?
The IUPAC name of tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+) (CID 58401855) is tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+).
What is the SMILES notation for tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)?
The canonical SMILES for tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+) is Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.Cn1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)c1.[Ir+3].
What is the InChIKey of tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)?
The InChIKey is BZKPLWFXIMCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17N2.Ir/c3*1-19(2)16-10-5-4-7-13(16)14-8-6-9-15(18(14)19)17-11-21(3)12-20-17;/h3*4-8,10-12H,1-3H3;/q3*-1;+3.
What are the key properties of tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+)?
tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+) has a molecular weight of 1012.29 g/mol, XLogP of 12.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);iridium(3+) is sourced from PubChem (CID 58401855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).