iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine

C53H42F6IrN4O2-2 — CID 59449566

IUPACiridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cccnc1.[Ir].[c-]1cccc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C24H14F3N2.C18H12N.C6H4F3N.C5H12O2.Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;7-6(8,9)5-2-1-3-10-4-5;1-4(6)3-5(2)7;/h1-13,15H;1-10,12-13H;1-4H;4-7H,3H2,1-2H3;/q2*-1;;;
InChIKeyVEPHLIMXJDMAGI-UHFFFAOYSA-N
MW1073.15 g/mol
LogP13.48
Rot. Bonds5

About iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine

iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine (PubChem CID 59449566) has the molecular formula C53H42F6IrN4O2-2 and a molecular weight of 1073.15 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
PubChem CID59449566
Molecular FormulaC53H42F6IrN4O2-2
Molecular Weight1073.15 g/mol
Exact Mass1073.29
IUPAC Nameiridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cccnc1.[Ir].[c-]1cccc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C24H14F3N2.C18H12N.C6H4F3N.C5H12O2.Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;7-6(8,9)5-2-1-3-10-4-5;1-4(6)3-5(2)7;/h1-13,15H;1-10,12-13H;1-4H;4-7H,3H2,1-2H3;/q2*-1;;;
InChIKeyVEPHLIMXJDMAGI-UHFFFAOYSA-N
XLogP13.48
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.15
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

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1-Carbazol-9-yl-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
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(2Z)-2-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
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9-[(4-Fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
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(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 44434994
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
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3,3'-(Phenylmethylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864640
1-[3-(Trifluoromethyl)phenyl]-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]indole
CID 25118613
bis(2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);platinum(2+)
CID 57872665
bis(2-[2-carbazol-9-yl-3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);platinum(2+)
CID 57873264
iridium;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
2-[2-carbazol-9-yl-5-methyl-3-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;1-[2-[2-carbazol-9-yl-3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum(2+)
CID 58401818

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
The IUPAC name of iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine (CID 59449566) is iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine.
What is the SMILES notation for iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
The canonical SMILES for iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine is CC(O)CC(C)O.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cccnc1.[Ir].[c-]1cccc2c1c1ccccc1n2-c1ccccc1.
What is the InChIKey of iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
The InChIKey is VEPHLIMXJDMAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N2.C18H12N.C6H4F3N.C5H12O2.Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;7-6(8,9)5-2-1-3-10-4-5;1-4(6)3-5(2)7;/h1-13,15H;1-10,12-13H;1-4H;4-7H,3H2,1-2H3;/q2*-1;;;.
What are the key properties of iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine has a molecular weight of 1073.15 g/mol, XLogP of 13.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine is sourced from PubChem (CID 59449566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).