iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole

C16H15IrN7-2 — CID 58856394

IUPACiridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole
SMILESCn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1nnc[n-]1.[Ir]
InChIInChI=1S/C10H9N2.C6H6N5.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-3-2-7-6(11)5-8-4-9-10-5;/h2-5,7-8H,1H3;2-4H,1H3;/q2*-1;
InChIKeyYUMWTDJHCCSCKN-UHFFFAOYSA-N
MW497.56 g/mol
LogP1.72
Rot. Bonds2

About iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole

iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole (PubChem CID 58856394) has the molecular formula C16H15IrN7-2 and a molecular weight of 497.56 g/mol. Its IUPAC name is iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole.

Molecular Properties

Compound Nameiridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole
PubChem CID58856394
Molecular FormulaC16H15IrN7-2
Molecular Weight497.56 g/mol
Exact Mass498.10
IUPAC Nameiridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole
SMILESCn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1nnc[n-]1.[Ir]
InChIInChI=1S/C10H9N2.C6H6N5.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-3-2-7-6(11)5-8-4-9-10-5;/h2-5,7-8H,1H3;2-4H,1H3;/q2*-1;
InChIKeyYUMWTDJHCCSCKN-UHFFFAOYSA-N
XLogP1.72
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.72
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 iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole?
The IUPAC name of iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole (CID 58856394) is iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole.
What is the SMILES notation for iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole?
The canonical SMILES for iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole is Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1nnc[n-]1.[Ir].
What is the InChIKey of iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole?
The InChIKey is YUMWTDJHCCSCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2.C6H6N5.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-3-2-7-6(11)5-8-4-9-10-5;/h2-5,7-8H,1H3;2-4H,1H3;/q2*-1;.
What are the key properties of iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole?
iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole has a molecular weight of 497.56 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(1-methylimidazol-2-yl)-1,2-diaza-4-azanidacyclopenta-2,5-diene;1-methyl-2-phenylimidazole is sourced from PubChem (CID 58856394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).