iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)

C51H45IrN6 — CID 58401437

IUPACiridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)
SMILESCc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.[Ir+3]
InChIInChI=1S/3C17H15N2.Ir/c3*1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-18-11-12-19(17)2;/h3*3-9,11-12H,1-2H3;/q3*-1;+3
InChIKeyFTDSWKAUKNOVLP-UHFFFAOYSA-N
MW934.18 g/mol
LogP11.59
Rot. Bonds6

About iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)

iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole) (PubChem CID 58401437) has the molecular formula C51H45IrN6 and a molecular weight of 934.18 g/mol. Its IUPAC name is iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)
PubChem CID58401437
Molecular FormulaC51H45IrN6
Molecular Weight934.18 g/mol
Exact Mass934.33
IUPAC Nameiridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)
SMILESCc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.[Ir+3]
InChIInChI=1S/3C17H15N2.Ir/c3*1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-18-11-12-19(17)2;/h3*3-9,11-12H,1-2H3;/q3*-1;+3
InChIKeyFTDSWKAUKNOVLP-UHFFFAOYSA-N
XLogP11.59
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.18
LogP ≤ 511.59
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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Related Compounds

tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139168313
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);diperchlorate
CID 139168314
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate
CID 139168315
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate
CID 139170852
2-[3-[2-[2-[3,5-Bis[2-[2-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-4-id-1-yl]-3-methylphenyl]ethyl]phenyl]ethyl]-6-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;iridium(3+)
CID 58058960
2-[4-[2-[3,5-Bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)
CID 58058987
Iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole
CID 58059113
Tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401248
Iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)
CID 58401361
bis(2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401458
Iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
CID 58401468
Bis(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole);platinum(2+)
CID 58401545

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)?
The IUPAC name of iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole) (CID 58401437) is iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole).
What is the SMILES notation for iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)?
The canonical SMILES for iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole) is Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.Cc1ccccc1-c1c[c-]c(-c2nccn2C)cc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)?
The InChIKey is FTDSWKAUKNOVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H15N2.Ir/c3*1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-18-11-12-19(17)2;/h3*3-9,11-12H,1-2H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)?
iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole) has a molecular weight of 934.18 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole) is sourced from PubChem (CID 58401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).