3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)

C48H42Br2IrN4O2-2 — CID 58773439

IUPAC3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)
SMILESCC(O)C(Cc1cc(Br)ccc1Br)C(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir]
InChIInChI=1S/2C18H13N2.C12H16Br2O2.Ir/c2*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-7(15)11(8(2)16)6-9-5-10(13)3-4-12(9)14;/h2*2-8,10-12H,1H3;3-5,7-8,11,15-16H,6H2,1-2H3;/q2*-1;;
InChIKeyRFDFKCRVLLGUJE-UHFFFAOYSA-N
MW1058.91 g/mol
LogP11.52
Rot. Bonds6

About 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)

3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide) (PubChem CID 58773439) has the molecular formula C48H42Br2IrN4O2-2 and a molecular weight of 1058.91 g/mol. Its IUPAC name is 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide).

Molecular Properties

Compound Name3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)
PubChem CID58773439
Molecular FormulaC48H42Br2IrN4O2-2
Molecular Weight1058.91 g/mol
Exact Mass1057.13
IUPAC Name3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)
SMILESCC(O)C(Cc1cc(Br)ccc1Br)C(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir]
InChIInChI=1S/2C18H13N2.C12H16Br2O2.Ir/c2*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-7(15)11(8(2)16)6-9-5-10(13)3-4-12(9)14;/h2*2-8,10-12H,1H3;3-5,7-8,11,15-16H,6H2,1-2H3;/q2*-1;;
InChIKeyRFDFKCRVLLGUJE-UHFFFAOYSA-N
XLogP11.52
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.91
LogP ≤ 511.52
H-Bond Donors ≤ 52
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 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)?
The IUPAC name of 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide) (CID 58773439) is 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide).
What is the SMILES notation for 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)?
The canonical SMILES for 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide) is CC(O)C(Cc1cc(Br)ccc1Br)C(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir].
What is the InChIKey of 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)?
The InChIKey is RFDFKCRVLLGUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N2.C12H16Br2O2.Ir/c2*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-7(15)11(8(2)16)6-9-5-10(13)3-4-12(9)14;/h2*2-8,10-12H,1H3;3-5,7-8,11,15-16H,6H2,1-2H3;/q2*-1;;.
What are the key properties of 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide)?
3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide) has a molecular weight of 1058.91 g/mol, XLogP of 11.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromophenyl)methyl]pentane-2,4-diol;iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide) is sourced from PubChem (CID 58773439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).