iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide

C28H25IrN8 — CID 59661349

IUPACiridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide
SMILESCC1C=CN=C1c1[c-]ccnc1.Cn1ccnc1-c1[c-]ccnc1.Cn1ccnc1-c1[c-]ccnc1.[Ir+3]
InChIInChI=1S/C10H9N2.2C9H8N3.Ir/c1-8-4-6-12-10(8)9-3-2-5-11-7-9;2*1-12-6-5-11-9(12)8-3-2-4-10-7-8;/h2,4-8H,1H3;2*2,4-7H,1H3;/q3*-1;+3
InChIKeyKCKMGXWSZLPFPT-UHFFFAOYSA-N
MW665.78 g/mol
LogP4.40
Rot. Bonds3

About iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide

iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide (PubChem CID 59661349) has the molecular formula C28H25IrN8 and a molecular weight of 665.78 g/mol. Its IUPAC name is iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide.

Molecular Properties

Compound Nameiridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide
PubChem CID59661349
Molecular FormulaC28H25IrN8
Molecular Weight665.78 g/mol
Exact Mass666.18
IUPAC Nameiridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide
SMILESCC1C=CN=C1c1[c-]ccnc1.Cn1ccnc1-c1[c-]ccnc1.Cn1ccnc1-c1[c-]ccnc1.[Ir+3]
InChIInChI=1S/C10H9N2.2C9H8N3.Ir/c1-8-4-6-12-10(8)9-3-2-5-11-7-9;2*1-12-6-5-11-9(12)8-3-2-4-10-7-8;/h2,4-8H,1H3;2*2,4-7H,1H3;/q3*-1;+3
InChIKeyKCKMGXWSZLPFPT-UHFFFAOYSA-N
XLogP4.40
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide?
The IUPAC name of iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide (CID 59661349) is iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide.
What is the SMILES notation for iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide?
The canonical SMILES for iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide is CC1C=CN=C1c1[c-]ccnc1.Cn1ccnc1-c1[c-]ccnc1.Cn1ccnc1-c1[c-]ccnc1.[Ir+3].
What is the InChIKey of iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide?
The InChIKey is KCKMGXWSZLPFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2.2C9H8N3.Ir/c1-8-4-6-12-10(8)9-3-2-5-11-7-9;2*1-12-6-5-11-9(12)8-3-2-4-10-7-8;/h2,4-8H,1H3;2*2,4-7H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide?
iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide has a molecular weight of 665.78 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide is sourced from PubChem (CID 59661349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).