bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium

C28H34F2Ir2N4- — CID 58163247

IUPACbis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium
SMILESCn1cc(-c2[c-]cccc2)nc1C(C)(C)C.Cn1cc(-c2[c-]cccc2)nc1C(C)(C)C.F[Ir+]F.[Ir]
InChIInChI=1S/2C14H17N2.2FH.2Ir/c2*1-14(2,3)13-15-12(10-16(13)4)11-8-6-5-7-9-11;;;;/h2*5-8,10H,1-4H3;2*1H;;/q2*-1;;;;+3/p-2
InChIKeyNQHJMAJQNPACMW-UHFFFAOYSA-L
MW849.04 g/mol
LogP7.20
Rot. Bonds2

About bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium

bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium (PubChem CID 58163247) has the molecular formula C28H34F2Ir2N4- and a molecular weight of 849.04 g/mol. Its IUPAC name is bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium.

Molecular Properties

Compound Namebis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium
PubChem CID58163247
Molecular FormulaC28H34F2Ir2N4-
Molecular Weight849.04 g/mol
Exact Mass850.20
IUPAC Namebis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium
SMILESCn1cc(-c2[c-]cccc2)nc1C(C)(C)C.Cn1cc(-c2[c-]cccc2)nc1C(C)(C)C.F[Ir+]F.[Ir]
InChIInChI=1S/2C14H17N2.2FH.2Ir/c2*1-14(2,3)13-15-12(10-16(13)4)11-8-6-5-7-9-11;;;;/h2*5-8,10H,1-4H3;2*1H;;/q2*-1;;;;+3/p-2
InChIKeyNQHJMAJQNPACMW-UHFFFAOYSA-L
XLogP7.20
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.04
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413501
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413515
3-[2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413517
3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413532
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413534
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413539
CID 167413549
CID 167413549
Tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401349
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401799
Bis(1,4-dimethyl-2-phenylimidazole);platinum(2+)
CID 58401837
Bis(1,2-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);platinum(2+)
CID 58401867

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium?
The IUPAC name of bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium (CID 58163247) is bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium.
What is the SMILES notation for bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium?
The canonical SMILES for bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium is Cn1cc(-c2[c-]cccc2)nc1C(C)(C)C.Cn1cc(-c2[c-]cccc2)nc1C(C)(C)C.F[Ir+]F.[Ir].
What is the InChIKey of bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium?
The InChIKey is NQHJMAJQNPACMW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17N2.2FH.2Ir/c2*1-14(2,3)13-15-12(10-16(13)4)11-8-6-5-7-9-11;;;;/h2*5-8,10H,1-4H3;2*1H;;/q2*-1;;;;+3/p-2.
What are the key properties of bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium?
bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium has a molecular weight of 849.04 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium is sourced from PubChem (CID 58163247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).