iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)

C48H39IrN6 — CID 58401379

IUPACiridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)
SMILESCn1cnc(-c2[c-]cccc2)c1-c1ccccc1.Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C16H13N2.Ir/c3*1-18-12-17-15(13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14;/h3*2-8,10-12H,1H3;/q3*-1;+3
InChIKeyIUWNPURGFSNDRF-UHFFFAOYSA-N
MW892.10 g/mol
LogP10.66
Rot. Bonds6

About iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)

iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole) (PubChem CID 58401379) has the molecular formula C48H39IrN6 and a molecular weight of 892.10 g/mol. Its IUPAC name is iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)
PubChem CID58401379
Molecular FormulaC48H39IrN6
Molecular Weight892.10 g/mol
Exact Mass892.29
IUPAC Nameiridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)
SMILESCn1cnc(-c2[c-]cccc2)c1-c1ccccc1.Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C16H13N2.Ir/c3*1-18-12-17-15(13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14;/h3*2-8,10-12H,1H3;/q3*-1;+3
InChIKeyIUWNPURGFSNDRF-UHFFFAOYSA-N
XLogP10.66
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.10
LogP ≤ 510.66
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

1-Benzyl-2-phenylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;hexakis(iridium);1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole;1-methyl-2-phenylimidazole;1-phenyl-2-phenylimidazole
CID 159372517
1-Benzyl-2-phenylimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;hexakis(iridium);1-methyl-2-phenylimidazole;1-phenyl-2-phenylimidazole
CID 160255081
4,5-Diphenyl-1-[6-(4,5-diphenyl-1h-1-imidazolyl)hexyl]-1h-imidazole
CID 129796399
Tetrakis(1-methyl-4,5-diphenylimidazole);nickel(2+);dihydroxide;hydrate
CID 139196607
tris(4-(4,5-diphenyl-2-phenylimidazol-1-yl)-N,N-dimethylaniline);iridium(3+)
CID 57648500
4-(2-Methylphenyl)-8,13,17-triphenyl-4,6,8,13,15,17,19,21-octaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;palladium(2+)
CID 57759446
Copper 4,6,8,13,15,17-hexakis-phenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene
CID 57759535
CID 57759614
CID 57759614
CID 57759697
CID 57759697
4,6,8,13,15,17-Hexakis-phenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;platinum(2+)
CID 57759752
CID 57759987
CID 57759987
2,6-Di(phenyl)pyridine;iridium(3+);1,4,5-triphenyl-2-[3-(1,4,5-triphenylimidazol-2-yl)benzene-2-id-1-yl]imidazole
CID 57796296

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)?
The IUPAC name of iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole) (CID 58401379) is iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole).
What is the SMILES notation for iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)?
The canonical SMILES for iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole) is Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.Cn1cnc(-c2[c-]cccc2)c1-c1ccccc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)?
The InChIKey is IUWNPURGFSNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H13N2.Ir/c3*1-18-12-17-15(13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14;/h3*2-8,10-12H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole)?
iridium(3+);tris(1-methyl-5-phenyl-4-phenylimidazole) has a molecular weight of 892.10 g/mol, XLogP of 10.66, 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-5-phenyl-4-phenylimidazole) is sourced from PubChem (CID 58401379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).