iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole

C27H24IrN3O2- — CID 162299149

IUPACiridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
SMILESCC(O)=CC(C)O.[Ir].[c-]1ccccc1-c1cc(-n2c3ccccc3c3ccccc32)ncn1
InChIInChI=1S/C22H14N3.C5H10O2.Ir/c1-2-8-16(9-3-1)19-14-22(24-15-23-19)25-20-12-6-4-10-17(20)18-11-5-7-13-21(18)25;1-4(6)3-5(2)7;/h1-8,10-15H;3-4,6-7H,1-2H3;/q-1;;
InChIKeyFUFIPLZQFOULFV-UHFFFAOYSA-N
MW614.73 g/mol
LogP5.87
Rot. Bonds3

About iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole

iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole (PubChem CID 162299149) has the molecular formula C27H24IrN3O2- and a molecular weight of 614.73 g/mol. Its IUPAC name is iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole.

Molecular Properties

Compound Nameiridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
PubChem CID162299149
Molecular FormulaC27H24IrN3O2-
Molecular Weight614.73 g/mol
Exact Mass615.15
IUPAC Nameiridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
SMILESCC(O)=CC(C)O.[Ir].[c-]1ccccc1-c1cc(-n2c3ccccc3c3ccccc32)ncn1
InChIInChI=1S/C22H14N3.C5H10O2.Ir/c1-2-8-16(9-3-1)19-14-22(24-15-23-19)25-20-12-6-4-10-17(20)18-11-5-7-13-21(18)25;1-4(6)3-5(2)7;/h1-8,10-15H;3-4,6-7H,1-2H3;/q-1;;
InChIKeyFUFIPLZQFOULFV-UHFFFAOYSA-N
XLogP5.87
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)
CID 146899918
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 158216557
iridium;4-phenyl-2-phenyl-1,3,5-triazine;9-(6-phenyl-3-pyridinyl)carbazole
CID 140812307
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pent-2-ene-2,4-diol
CID 162287288
iridium;2-phenylpyridine;9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole
CID 21042137
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
CID 164706399
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018

Frequently Asked Questions

What is the IUPAC name of iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
The IUPAC name of iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole (CID 162299149) is iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole.
What is the SMILES notation for iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
The canonical SMILES for iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole is CC(O)=CC(C)O.[Ir].[c-]1ccccc1-c1cc(-n2c3ccccc3c3ccccc32)ncn1.
What is the InChIKey of iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
The InChIKey is FUFIPLZQFOULFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N3.C5H10O2.Ir/c1-2-8-16(9-3-1)19-14-22(24-15-23-19)25-20-12-6-4-10-17(20)18-11-5-7-13-21(18)25;1-4(6)3-5(2)7;/h1-8,10-15H;3-4,6-7H,1-2H3;/q-1;;.
What are the key properties of iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole?
iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole has a molecular weight of 614.73 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole is sourced from PubChem (CID 162299149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).