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

C53H43F3IrN4O2-2 — CID 58299274

IUPACiridium;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
SMILESCC(O)CC(C)O.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir]
InChIInChI=1S/C24H14F3N2.C24H17N2.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;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-4(6)3-5(2)7;/h1-13,15H;2-14,16H,1H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyITTVUTDOGIAGMR-UHFFFAOYSA-N
MW1017.16 g/mol
LogP12.75
Rot. Bonds6

About 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

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 (PubChem CID 58299274) has the molecular formula C53H43F3IrN4O2-2 and a molecular weight of 1017.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID58299274
Molecular FormulaC53H43F3IrN4O2-2
Molecular Weight1017.16 g/mol
Exact Mass1017.30
IUPAC Nameiridium;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
SMILESCC(O)CC(C)O.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir]
InChIInChI=1S/C24H14F3N2.C24H17N2.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;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-4(6)3-5(2)7;/h1-13,15H;2-14,16H,1H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyITTVUTDOGIAGMR-UHFFFAOYSA-N
XLogP12.75
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.16
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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)
CID 139253798
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
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
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-(4-carbazol-9-ylphenyl)-6,6-dimethylheptane-3,5-diol;platinum
CID 59449557
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
1-(4-Carbazol-9-ylphenyl)-6,6-dimethylheptane-3,5-diol;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 59449589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CC(C)O.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].
What is the InChIKey of 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?
The InChIKey is ITTVUTDOGIAGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N2.C24H17N2.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;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-4(6)3-5(2)7;/h1-13,15H;2-14,16H,1H3;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of 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?
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 has a molecular weight of 1017.16 g/mol, XLogP of 12.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58299274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).