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

C53H40F6IrN4O2-2 — CID 59449600

IUPACiridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir]
InChIInChI=1S/2C24H14F3N2.C5H12O2.Ir/c2*25-24(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;1-4(6)3-5(2)7;/h2*1-13,15H;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyUUEVIVWVTJXRNK-UHFFFAOYSA-N
MW1071.13 g/mol
LogP13.46
Rot. Bonds6

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

iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) (PubChem CID 59449600) has the molecular formula C53H40F6IrN4O2-2 and a molecular weight of 1071.13 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide).

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
PubChem CID59449600
Molecular FormulaC53H40F6IrN4O2-2
Molecular Weight1071.13 g/mol
Exact Mass1071.27
IUPAC Nameiridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir]
InChIInChI=1S/2C24H14F3N2.C5H12O2.Ir/c2*25-24(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;1-4(6)3-5(2)7;/h2*1-13,15H;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyUUEVIVWVTJXRNK-UHFFFAOYSA-N
XLogP13.46
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.13
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[9-[2-(2-Hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide
CID 122186435
1-Carbazol-9-yl-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
CID 2729022
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
CID 127029328
(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
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
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
5-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole
CID 59711286

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?
The IUPAC name of iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) (CID 59449600) is iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide).
What is the SMILES notation for iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?
The canonical SMILES for iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) is CC(O)CC(C)O.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?
The InChIKey is UUEVIVWVTJXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H14F3N2.C5H12O2.Ir/c2*25-24(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;1-4(6)3-5(2)7;/h2*1-13,15H;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?
iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) has a molecular weight of 1071.13 g/mol, XLogP of 13.46, 6 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;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) is sourced from PubChem (CID 59449600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).