tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)

C51H45IrN6 — CID 58401248

IUPACtris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)
SMILESCc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.[Ir+3]
InChIInChI=1S/3C17H15N2.Ir/c3*1-13-17(18-12-19(13)2)16-10-6-9-15(11-16)14-7-4-3-5-8-14;/h3*3-9,11-12H,1-2H3;/q3*-1;+3
InChIKeyCOBMRKWMMMBWCZ-UHFFFAOYSA-N
MW934.18 g/mol
LogP11.59
Rot. Bonds6

About tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)

tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+) (PubChem CID 58401248) has the molecular formula C51H45IrN6 and a molecular weight of 934.18 g/mol. Its IUPAC name is tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+).

Molecular Properties

Compound Nametris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)
PubChem CID58401248
Molecular FormulaC51H45IrN6
Molecular Weight934.18 g/mol
Exact Mass934.33
IUPAC Nametris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)
SMILESCc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.[Ir+3]
InChIInChI=1S/3C17H15N2.Ir/c3*1-13-17(18-12-19(13)2)16-10-6-9-15(11-16)14-7-4-3-5-8-14;/h3*3-9,11-12H,1-2H3;/q3*-1;+3
InChIKeyCOBMRKWMMMBWCZ-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

2-[Bis(1-methyl-4,5-diphenylimidazol-2-yl)methyl]-1-methyl-4,5-diphenylimidazole
CID 91067167
Tetrakis(1-methyl-4,5-diphenylimidazole);nickel(2+);dihydroxide;hydrate
CID 139196607
1-Propyl-2-[1-propyl-5-(1,2,2-triphenylethenyl)imidazol-2-yl]-5-(1,2,2-triphenylethenyl)imidazole
CID 168340065
NMePhPh
CID 168350024
iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
CID 58401347
Tris(1-(2,6-dimethylphenyl)-5-methyl-4-phenylimidazole);iridium(3+)
CID 58401355
Iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)
CID 58401361
Iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)
CID 58401379
Bis(1,5-dimethyl-4-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole);platinum(2+)
CID 58401397
Iridium(3+);tris(1-methyl-2-[4-(2-methylphenyl)benzene-6-id-1-yl]imidazole)
CID 58401437
Bis(1-methyl-5-phenyl-4-phenylimidazole);platinum(2+)
CID 58401467
Iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
CID 58401468

Frequently Asked Questions

What is the IUPAC name of tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The IUPAC name of tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+) (CID 58401248) is tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+).
What is the SMILES notation for tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The canonical SMILES for tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+) is Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncn1C.[Ir+3].
What is the InChIKey of tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The InChIKey is COBMRKWMMMBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H15N2.Ir/c3*1-13-17(18-12-19(13)2)16-10-6-9-15(11-16)14-7-4-3-5-8-14;/h3*3-9,11-12H,1-2H3;/q3*-1;+3.
What are the key properties of tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)?
tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+) 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 tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+) is sourced from PubChem (CID 58401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).