iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C27H17F3IrN6-2 — CID 59800438

IUPACiridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C19H13N2.C8H4F3N4.Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9,11-14H;1-4H;/q2*-1;
InChIKeyIVJRSIJEWDCNRZ-UHFFFAOYSA-N
MW674.69 g/mol
LogP6.00
Rot. Bonds3

About iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 59800438) has the molecular formula C27H17F3IrN6-2 and a molecular weight of 674.69 g/mol. Its IUPAC name is iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nameiridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID59800438
Molecular FormulaC27H17F3IrN6-2
Molecular Weight674.69 g/mol
Exact Mass675.11
IUPAC Nameiridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C19H13N2.C8H4F3N4.Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9,11-14H;1-4H;/q2*-1;
InChIKeyIVJRSIJEWDCNRZ-UHFFFAOYSA-N
XLogP6.00
TPSA70.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.69
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807219
2-[[2-(6-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-1-phenylbenzimidazole
CID 22380287
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
iridium;bis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-imidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738096
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738106
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738112
bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738133
iridium;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738159
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738178
iridium;bis(3-phenyl-1-phenyl-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738195
iridium;bis(1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738199
iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)
CID 57738205

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 59800438) is iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is IVJRSIJEWDCNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N2.C8H4F3N4.Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9,11-14H;1-4H;/q2*-1;.
What are the key properties of iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 674.69 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 59800438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).