4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium

C29H20IrN3- — CID 158751938

IUPAC4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium
SMILES[2H]c1nc(-c2[c-]ccc([N+]#[C-])c2)n(-c2c(-c3ccccc3)cc(C)cc2-c2ccccc2)c1[2H].[Ir]
InChIInChI=1S/C29H20N3.Ir/c1-21-18-26(22-10-5-3-6-11-22)28(27(19-21)23-12-7-4-8-13-23)32-17-16-31-29(32)24-14-9-15-25(20-24)30-2;/h3-13,15-20H,1H3;/q-1;/i16D,17D;
InChIKeyOVLNVATWVFNUBD-KPOZQMHMSA-N
MW604.73 g/mol
LogP7.53
Rot. Bonds4

About 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium

4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium (PubChem CID 158751938) has the molecular formula C29H20IrN3- and a molecular weight of 604.73 g/mol. Its IUPAC name is 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium.

Molecular Properties

Compound Name4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium
PubChem CID158751938
Molecular FormulaC29H20IrN3-
Molecular Weight604.73 g/mol
Exact Mass605.14
IUPAC Name4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium
SMILES[2H]c1nc(-c2[c-]ccc([N+]#[C-])c2)n(-c2c(-c3ccccc3)cc(C)cc2-c2ccccc2)c1[2H].[Ir]
InChIInChI=1S/C29H20N3.Ir/c1-21-18-26(22-10-5-3-6-11-22)28(27(19-21)23-12-7-4-8-13-23)32-17-16-31-29(32)24-14-9-15-25(20-24)30-2;/h3-13,15-20H,1H3;/q-1;/i16D,17D;
InChIKeyOVLNVATWVFNUBD-KPOZQMHMSA-N
XLogP7.53
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;5-(3-isocyanophenyl)-4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 176849305
1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium
CID 172522401
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine
CID 168822002
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
iridium;2-[3-(3-isocyanophenyl)benzene-6-id-1-yl]pyridine
CID 58401094
iridium;2-(3-isocyanobenzene-6-id-1-yl)quinoline
CID 155625058
1-(4-methyl-2,6-diphenylphenyl)-2-(2-methylphenyl)imidazole
CID 58750814
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-6-methylpyridine;tetrakis(2-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-6-methylpyridine);2-methyl-6-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159806312

Frequently Asked Questions

What is the IUPAC name of 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium?
The IUPAC name of 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium (CID 158751938) is 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium.
What is the SMILES notation for 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium?
The canonical SMILES for 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium is [2H]c1nc(-c2[c-]ccc([N+]#[C-])c2)n(-c2c(-c3ccccc3)cc(C)cc2-c2ccccc2)c1[2H].[Ir].
What is the InChIKey of 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium?
The InChIKey is OVLNVATWVFNUBD-KPOZQMHMSA-N. The full InChI is InChI=1S/C29H20N3.Ir/c1-21-18-26(22-10-5-3-6-11-22)28(27(19-21)23-12-7-4-8-13-23)32-17-16-31-29(32)24-14-9-15-25(20-24)30-2;/h3-13,15-20H,1H3;/q-1;/i16D,17D;.
What are the key properties of 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium?
4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium has a molecular weight of 604.73 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium is sourced from PubChem (CID 158751938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).