iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine

C12H14IrN3- — CID 58113406

IUPACiridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine
SMILESCNCc1cc[c-]c(-c2nccn2C)c1.[Ir]
InChIInChI=1S/C12H14N3.Ir/c1-13-9-10-4-3-5-11(8-10)12-14-6-7-15(12)2;/h3-4,6-8,13H,9H2,1-2H3;/q-1;
InChIKeyQIDSFCKVSSGDER-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.60
Rot. Bonds3

About iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine

iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine (PubChem CID 58113406) has the molecular formula C12H14IrN3- and a molecular weight of 392.48 g/mol. Its IUPAC name is iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine.

Molecular Properties

Compound Nameiridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine
PubChem CID58113406
Molecular FormulaC12H14IrN3-
Molecular Weight392.48 g/mol
Exact Mass393.08
IUPAC Nameiridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine
SMILESCNCc1cc[c-]c(-c2nccn2C)c1.[Ir]
InChIInChI=1S/C12H14N3.Ir/c1-13-9-10-4-3-5-11(8-10)12-14-6-7-15(12)2;/h3-4,6-8,13H,9H2,1-2H3;/q-1;
InChIKeyQIDSFCKVSSGDER-UHFFFAOYSA-N
XLogP1.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
8-(cyclopenten-1-yl)-6H-imidazo[1,2-c]pyrimidin-5-one
CID 162648507
4-(1-Methyl-1h-imidazol-2-yl)-1,2,3,6-tetrahydropyridine dihydrochloride
CID 145867266
Iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
CID 58202901
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium
CID 58769473
(1E,3Z)-5-fluoro-2-(1H-imidazol-2-yl)hexa-1,3,5-trien-1-amine
CID 129304225
1-[(2E,4Z)-2-ethenyl-7,7,7-trifluorohepta-2,4-dienyl]-N-methylimidazol-4-amine
CID 134448195
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine
CID 146227778
7-ethenyl-5H-pyrrolo[1,2-a]imidazole
CID 91332711
5-(1-methylimidazol-2-yl)-2H-benzimidazole
CID 134947084
2-[2,4-Difluoro-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole
CID 102401857

Frequently Asked Questions

What is the IUPAC name of iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine?
The IUPAC name of iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine (CID 58113406) is iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine.
What is the SMILES notation for iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine?
The canonical SMILES for iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine is CNCc1cc[c-]c(-c2nccn2C)c1.[Ir].
What is the InChIKey of iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine?
The InChIKey is QIDSFCKVSSGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3.Ir/c1-13-9-10-4-3-5-11(8-10)12-14-6-7-15(12)2;/h3-4,6-8,13H,9H2,1-2H3;/q-1;.
What are the key properties of iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine?
iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine has a molecular weight of 392.48 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;N-methyl-1-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]methanamine is sourced from PubChem (CID 58113406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).