2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium

C14H12BrIrN4O- — CID 58947203

IUPAC2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium
SMILESCOc1c[c-]c(-c2nccn2-c2nccn2C)cc1Br.[Ir]
InChIInChI=1S/C14H12BrN4O.Ir/c1-18-7-5-17-14(18)19-8-6-16-13(19)10-3-4-12(20-2)11(15)9-10;/h4-9H,1-2H3;/q-1;
InChIKeyKGXDRALDTBYTRV-UHFFFAOYSA-N
MW524.40 g/mol
LogP2.84
Rot. Bonds3

About 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium

2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium (PubChem CID 58947203) has the molecular formula C14H12BrIrN4O- and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium.

Molecular Properties

Compound Name2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium
PubChem CID58947203
Molecular FormulaC14H12BrIrN4O-
Molecular Weight524.40 g/mol
Exact Mass523.98
IUPAC Name2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium
SMILESCOc1c[c-]c(-c2nccn2-c2nccn2C)cc1Br.[Ir]
InChIInChI=1S/C14H12BrN4O.Ir/c1-18-7-5-17-14(18)19-8-6-16-13(19)10-3-4-12(20-2)11(15)9-10;/h4-9H,1-2H3;/q-1;
InChIKeyKGXDRALDTBYTRV-UHFFFAOYSA-N
XLogP2.84
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium
CID 58947306
2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-2-yl)imidazole
CID 58947204
2-(2-bromo-4-methylphenoxy)-1-methylimidazole
CID 62132553
2-(2,5-dimethoxyphenyl)-1-methylimidazole
CID 82079235
N-(3-bromo-4-methoxyphenyl)-1-methylimidazol-2-amine
CID 106573944
1-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529049
2-(4-ethoxy-3,5-dimethoxyphenyl)-1-methylimidazole
CID 110539968
2-(3-chloro-4-methoxyphenyl)-1-methylimidazole
CID 146601290
3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 116834204
2-(3-bromo-4-propoxyphenyl)-1-methylimidazole
CID 110538855
1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)ethanol
CID 79743952
1-[4,5-dimethoxy-2-(1-methylimidazol-2-yl)phenyl]-N-methylmethanamine
CID 63974301

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium?
The IUPAC name of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium (CID 58947203) is 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium.
What is the SMILES notation for 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium?
The canonical SMILES for 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium is COc1c[c-]c(-c2nccn2-c2nccn2C)cc1Br.[Ir].
What is the InChIKey of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium?
The InChIKey is KGXDRALDTBYTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN4O.Ir/c1-18-7-5-17-14(18)19-8-6-16-13(19)10-3-4-12(20-2)11(15)9-10;/h4-9H,1-2H3;/q-1;.
What are the key properties of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium?
2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium has a molecular weight of 524.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium is sourced from PubChem (CID 58947203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).