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

C27H34IrN3O2- — CID 140929844

IUPAC3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCn1c2c[c-]c(-c3cc(C(C)(C)C)ncn3)cc2c2ccccc21.[Ir]
InChIInChI=1S/C22H22N3.C5H12O2.Ir/c1-5-25-19-9-7-6-8-16(19)17-12-15(10-11-20(17)25)18-13-21(22(2,3)4)24-14-23-18;1-4(6)3-5(2)7;/h6-9,11-14H,5H2,1-4H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYUVAAJQXRZAHNE-UHFFFAOYSA-N
MW624.81 g/mol
LogP5.50
Rot. Bonds4

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

3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol (PubChem CID 140929844) has the molecular formula C27H34IrN3O2- and a molecular weight of 624.81 g/mol. Its IUPAC name is 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol
PubChem CID140929844
Molecular FormulaC27H34IrN3O2-
Molecular Weight624.81 g/mol
Exact Mass625.23
IUPAC Name3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCn1c2c[c-]c(-c3cc(C(C)(C)C)ncn3)cc2c2ccccc21.[Ir]
InChIInChI=1S/C22H22N3.C5H12O2.Ir/c1-5-25-19-9-7-6-8-16(19)17-12-15(10-11-20(17)25)18-13-21(22(2,3)4)24-14-23-18;1-4(6)3-5(2)7;/h6-9,11-14H,5H2,1-4H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYUVAAJQXRZAHNE-UHFFFAOYSA-N
XLogP5.50
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 55.50
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-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
The IUPAC name of 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol (CID 140929844) is 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol.
What is the SMILES notation for 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
The canonical SMILES for 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol is CC(O)CC(C)O.CCn1c2c[c-]c(-c3cc(C(C)(C)C)ncn3)cc2c2ccccc21.[Ir].
What is the InChIKey of 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
The InChIKey is YUVAAJQXRZAHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3.C5H12O2.Ir/c1-5-25-19-9-7-6-8-16(19)17-12-15(10-11-20(17)25)18-13-21(22(2,3)4)24-14-23-18;1-4(6)3-5(2)7;/h6-9,11-14H,5H2,1-4H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol?
3-(6-tert-butylpyrimidin-4-yl)-9-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol has a molecular weight of 624.81 g/mol, XLogP of 5.50, 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-ethyl-2H-carbazol-2-ide;iridium;pentane-2,4-diol is sourced from PubChem (CID 140929844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).