3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol

C31H34IrN3O2- — CID 140929851

IUPAC3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol
SMILESCC(C)(C)c1cc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)ncn1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/C26H22N3.C5H12O2.Ir/c1-26(2,3)25-16-22(27-17-28-25)18-13-14-24-21(15-18)20-11-7-8-12-23(20)29(24)19-9-5-4-6-10-19;1-4(6)3-5(2)7;/h4-12,14-17H,1-3H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYABBBVOGFWNOPU-UHFFFAOYSA-N
MW672.85 g/mol
LogP6.47
Rot. Bonds4

About 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol

3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol (PubChem CID 140929851) has the molecular formula C31H34IrN3O2- and a molecular weight of 672.85 g/mol. Its IUPAC name is 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol
PubChem CID140929851
Molecular FormulaC31H34IrN3O2-
Molecular Weight672.85 g/mol
Exact Mass673.23
IUPAC Name3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol
SMILESCC(C)(C)c1cc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)ncn1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/C26H22N3.C5H12O2.Ir/c1-26(2,3)25-16-22(27-17-28-25)18-13-14-24-21(15-18)20-11-7-8-12-23(20)29(24)19-9-5-4-6-10-19;1-4(6)3-5(2)7;/h4-12,14-17H,1-3H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYABBBVOGFWNOPU-UHFFFAOYSA-N
XLogP6.47
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
The IUPAC name of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol (CID 140929851) is 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol.
What is the SMILES notation for 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
The canonical SMILES for 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol is CC(C)(C)c1cc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)ncn1.CC(O)CC(C)O.[Ir].
What is the InChIKey of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
The InChIKey is YABBBVOGFWNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3.C5H12O2.Ir/c1-26(2,3)25-16-22(27-17-28-25)18-13-14-24-21(15-18)20-11-7-8-12-23(20)29(24)19-9-5-4-6-10-19;1-4(6)3-5(2)7;/h4-12,14-17H,1-3H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol has a molecular weight of 672.85 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butylpyrimidin-4-yl)-9-phenyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol is sourced from PubChem (CID 140929851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).