4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol

C91H125Ir4N13O10-4 — CID 161019350

IUPAC4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]ccnc2)ncn1.CC(O)CC(O)C(C)(C)C.CCCc1ncc[c-]c1-c1cc(-c2c(C)cccc2C)ncn1.COC(O)CC(O)OC.Cc1c[c-]c(-c2cc(C(C)C)ncn2)c(C)n1.Cc1ncc[c-]c1-c1cc(C(C)(C)C)ncn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H20N3.2C14H16N3.C13H14N3.C11H24O2.C8H18O2.C6H5NO2.C5H12O4.4Ir/c1-4-7-17-16(10-6-11-21-17)18-12-19(23-13-22-18)20-14(2)8-5-9-15(20)3;1-9(2)13-7-14(16-8-15-13)12-6-5-10(3)17-11(12)4;1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-13(2,3)12-7-11(15-9-16-12)10-5-4-6-14-8-10;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(9)5-7(10)8(2,3)4;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h5-6,8-9,11-13H,4,7H2,1-3H3;2*5,7-9H,1-4H3;4,6-9H,1-3H3;8-9,12-13H,7H2,1-6H3;6-7,9-10H,5H2,1-4H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyWFSJDOKNPVTDRO-UHFFFAOYSA-N
MW2329.95 g/mol
LogP16.67
Rot. Bonds17

About 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol

4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 161019350) has the molecular formula C91H125Ir4N13O10-4 and a molecular weight of 2329.95 g/mol. Its IUPAC name is 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID161019350
Molecular FormulaC91H125Ir4N13O10-4
Molecular Weight2329.95 g/mol
Exact Mass2331.82
IUPAC Name4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]ccnc2)ncn1.CC(O)CC(O)C(C)(C)C.CCCc1ncc[c-]c1-c1cc(-c2c(C)cccc2C)ncn1.COC(O)CC(O)OC.Cc1c[c-]c(-c2cc(C(C)C)ncn2)c(C)n1.Cc1ncc[c-]c1-c1cc(C(C)(C)C)ncn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H20N3.2C14H16N3.C13H14N3.C11H24O2.C8H18O2.C6H5NO2.C5H12O4.4Ir/c1-4-7-17-16(10-6-11-21-17)18-12-19(23-13-22-18)20-14(2)8-5-9-15(20)3;1-9(2)13-7-14(16-8-15-13)12-6-5-10(3)17-11(12)4;1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-13(2,3)12-7-11(15-9-16-12)10-5-4-6-14-8-10;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(9)5-7(10)8(2,3)4;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h5-6,8-9,11-13H,4,7H2,1-3H3;2*5,7-9H,1-4H3;4,6-9H,1-3H3;8-9,12-13H,7H2,1-6H3;6-7,9-10H,5H2,1-4H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyWFSJDOKNPVTDRO-UHFFFAOYSA-N
XLogP16.67
TPSA344.71 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002329.95
LogP ≤ 516.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol (CID 161019350) is 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]ccnc2)ncn1.CC(O)CC(O)C(C)(C)C.CCCc1ncc[c-]c1-c1cc(-c2c(C)cccc2C)ncn1.COC(O)CC(O)OC.Cc1c[c-]c(-c2cc(C(C)C)ncn2)c(C)n1.Cc1ncc[c-]c1-c1cc(C(C)(C)C)ncn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is WFSJDOKNPVTDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3.2C14H16N3.C13H14N3.C11H24O2.C8H18O2.C6H5NO2.C5H12O4.4Ir/c1-4-7-17-16(10-6-11-21-17)18-12-19(23-13-22-18)20-14(2)8-5-9-15(20)3;1-9(2)13-7-14(16-8-15-13)12-6-5-10(3)17-11(12)4;1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-13(2,3)12-7-11(15-9-16-12)10-5-4-6-14-8-10;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(9)5-7(10)8(2,3)4;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h5-6,8-9,11-13H,4,7H2,1-3H3;2*5,7-9H,1-4H3;4,6-9H,1-3H3;8-9,12-13H,7H2,1-6H3;6-7,9-10H,5H2,1-4H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol?
4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 2329.95 g/mol, XLogP of 16.67, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 161019350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).