1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium

C25H20IrN3- — CID 172522401

IUPAC1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium
SMILES[C-]#[N+]c1cc[c-]c(Cc2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.[Ir]
InChIInChI=1S/C25H20N3.Ir/c1-18-14-22(21-9-5-4-6-10-21)15-19(2)25(18)28-13-12-27-24(28)17-20-8-7-11-23(16-20)26-3;/h4-7,9-16H,17H2,1-2H3;/q-1;
InChIKeyWBAAXUDXWCFIDX-UHFFFAOYSA-N
MW554.67 g/mol
LogP6.10
Rot. Bonds4

About 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium

1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium (PubChem CID 172522401) has the molecular formula C25H20IrN3- and a molecular weight of 554.67 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium
PubChem CID172522401
Molecular FormulaC25H20IrN3-
Molecular Weight554.67 g/mol
Exact Mass555.13
IUPAC Name1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium
SMILES[C-]#[N+]c1cc[c-]c(Cc2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.[Ir]
InChIInChI=1S/C25H20N3.Ir/c1-18-14-22(21-9-5-4-6-10-21)15-19(2)25(18)28-13-12-27-24(28)17-20-8-7-11-23(16-20)26-3;/h4-7,9-16H,17H2,1-2H3;/q-1;
InChIKeyWBAAXUDXWCFIDX-UHFFFAOYSA-N
XLogP6.10
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium
CID 159668232
iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 58947288
4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium
CID 158751938
iridium;5-(3-isocyanophenyl)-4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 176849305
1,2-bis(3,5-diphenylphenyl)imidazole
CID 90181054
hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-[4-(4-isocyanophenyl)-2,6-di(propan-2-yl)phenyl]imidazole;2-(3-isocyanobenzene-6-id-1-yl)-1-[4-(4-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazole;1-[4-(4-isocyanophenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-[4-(4-isocyanophenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole-4-carbonitrile;1-[4-(4-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-[4-(4-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole-4-carbonitrile
CID 160929958
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine
CID 168822002
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
1-[2-methyl-6-(trideuteriomethyl)phenyl]-2-phenylimidazole
CID 158537931
iridium;9-(3-isocyanophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943943

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium?
The IUPAC name of 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium (CID 172522401) is 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium.
What is the SMILES notation for 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium?
The canonical SMILES for 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium is [C-]#[N+]c1cc[c-]c(Cc2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.[Ir].
What is the InChIKey of 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium?
The InChIKey is WBAAXUDXWCFIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N3.Ir/c1-18-14-22(21-9-5-4-6-10-21)15-19(2)25(18)28-13-12-27-24(28)17-20-8-7-11-23(16-20)26-3;/h4-7,9-16H,17H2,1-2H3;/q-1;.
What are the key properties of 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium?
1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium has a molecular weight of 554.67 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium is sourced from PubChem (CID 172522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).