iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole

C27H26IrN3O2- — CID 140604678

IUPACiridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cc(-n2c3ccccc3c3ccccc32)ncn1
InChIInChI=1S/C22H14N3.C5H12O2.Ir/c1-2-8-16(9-3-1)19-14-22(24-15-23-19)25-20-12-6-4-10-17(20)18-11-5-7-13-21(18)25;1-4(6)3-5(2)7;/h1-8,10-15H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyGFGCLZZPFYKTFP-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.18
Rot. Bonds4

About iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole

iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole (PubChem CID 140604678) has the molecular formula C27H26IrN3O2- and a molecular weight of 616.74 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
PubChem CID140604678
Molecular FormulaC27H26IrN3O2-
Molecular Weight616.74 g/mol
Exact Mass617.17
IUPAC Nameiridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cc(-n2c3ccccc3c3ccccc32)ncn1
InChIInChI=1S/C22H14N3.C5H12O2.Ir/c1-2-8-16(9-3-1)19-14-22(24-15-23-19)25-20-12-6-4-10-17(20)18-11-5-7-13-21(18)25;1-4(6)3-5(2)7;/h1-8,10-15H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyGFGCLZZPFYKTFP-UHFFFAOYSA-N
XLogP5.18
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
The IUPAC name of iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole (CID 140604678) is iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole.
What is the SMILES notation for iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
The canonical SMILES for iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cc(-n2c3ccccc3c3ccccc32)ncn1.
What is the InChIKey of iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
The InChIKey is GFGCLZZPFYKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N3.C5H12O2.Ir/c1-2-8-16(9-3-1)19-14-22(24-15-23-19)25-20-12-6-4-10-17(20)18-11-5-7-13-21(18)25;1-4(6)3-5(2)7;/h1-8,10-15H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole has a molecular weight of 616.74 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole is sourced from PubChem (CID 140604678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).