iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol

C41H38IrN4O2-2 — CID 58892327

IUPACiridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
SMILESCC(O)CC(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir]
InChIInChI=1S/2C18H13N2.C5H12O2.Ir/c2*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-4(6)3-5(2)7;/h2*2-8,10-12H,1H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWNHRQGSDCMZPFR-UHFFFAOYSA-N
MW811.00 g/mol
LogP8.52
Rot. Bonds4

About iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol

iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol (PubChem CID 58892327) has the molecular formula C41H38IrN4O2-2 and a molecular weight of 811.00 g/mol. Its IUPAC name is iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
PubChem CID58892327
Molecular FormulaC41H38IrN4O2-2
Molecular Weight811.00 g/mol
Exact Mass811.26
IUPAC Nameiridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
SMILESCC(O)CC(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir]
InChIInChI=1S/2C18H13N2.C5H12O2.Ir/c2*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-4(6)3-5(2)7;/h2*2-8,10-12H,1H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWNHRQGSDCMZPFR-UHFFFAOYSA-N
XLogP8.52
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 58.52
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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Launch Full Analysis

Related Compounds

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1-(3-Carbazol-9-yl-2-hydroxy-propyl)-3-methyl-pyridinium
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(2Z)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
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(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
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2-[(1-Benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
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1-Carbazol-9-yl-3-(3-methylpyridyl)propan-2-ol
CID 3142344
2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 164641387
bis(2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);platinum(2+)
CID 57872665
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

Frequently Asked Questions

What is the IUPAC name of iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?
The IUPAC name of iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol (CID 58892327) is iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol.
What is the SMILES notation for iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?
The canonical SMILES for iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol is CC(O)CC(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir].
What is the InChIKey of iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?
The InChIKey is WNHRQGSDCMZPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N2.C5H12O2.Ir/c2*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-4(6)3-5(2)7;/h2*2-8,10-12H,1H3;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?
iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol has a molecular weight of 811.00 g/mol, XLogP of 8.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol is sourced from PubChem (CID 58892327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).