4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)

C111H124F3Ir5N10O10-5 — CID 160813931

IUPAC4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c(-c2[c-]cccc2)ncnc1-c1ccccc1.Cc1ccc(-c2cc(-c3[c-]cc(C(F)(F)F)cc3)ncn2)cc1.Cc1nc(-c2[c-]cccc2)cc(-c2ccccc2)n1.Cc1ncnc(-c2[c-]cccc2)c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H15N2.C18H12F3N2.2C17H13N2.C12H11N2.5C5H12O2.5Ir/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-12-2-4-13(5-3-12)16-10-17(23-11-22-16)14-6-8-15(9-7-14)18(19,20)21;1-13-16(14-8-4-2-5-9-14)18-12-19-17(13)15-10-6-3-7-11-15;1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)15-10-6-3-7-11-15;1-9-10(2)13-8-14-12(9)11-6-4-3-5-7-11;5*1-4(6)3-5(2)7;;;;;/h1-14,16H;2-6,8-11H,1H3;2*2-10,12H,1H3;3-6,8H,1-2H3;5*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyADICFATZJYOFFA-UHFFFAOYSA-N
MW2776.35 g/mol
LogP21.29
Rot. Bonds20

About 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)

4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol) (PubChem CID 160813931) has the molecular formula C111H124F3Ir5N10O10-5 and a molecular weight of 2776.35 g/mol. Its IUPAC name is 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol).

Molecular Properties

Compound Name4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)
PubChem CID160813931
Molecular FormulaC111H124F3Ir5N10O10-5
Molecular Weight2776.35 g/mol
Exact Mass2778.76
IUPAC Name4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c(-c2[c-]cccc2)ncnc1-c1ccccc1.Cc1ccc(-c2cc(-c3[c-]cc(C(F)(F)F)cc3)ncn2)cc1.Cc1nc(-c2[c-]cccc2)cc(-c2ccccc2)n1.Cc1ncnc(-c2[c-]cccc2)c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H15N2.C18H12F3N2.2C17H13N2.C12H11N2.5C5H12O2.5Ir/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-12-2-4-13(5-3-12)16-10-17(23-11-22-16)14-6-8-15(9-7-14)18(19,20)21;1-13-16(14-8-4-2-5-9-14)18-12-19-17(13)15-10-6-3-7-11-15;1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)15-10-6-3-7-11-15;1-9-10(2)13-8-14-12(9)11-6-4-3-5-7-11;5*1-4(6)3-5(2)7;;;;;/h1-14,16H;2-6,8-11H,1H3;2*2-10,12H,1H3;3-6,8H,1-2H3;5*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyADICFATZJYOFFA-UHFFFAOYSA-N
XLogP21.29
TPSA331.20 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002776.35
LogP ≤ 521.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)?
The IUPAC name of 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol) (CID 160813931) is 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol).
What is the SMILES notation for 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)?
The canonical SMILES for 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c(-c2[c-]cccc2)ncnc1-c1ccccc1.Cc1ccc(-c2cc(-c3[c-]cc(C(F)(F)F)cc3)ncn2)cc1.Cc1nc(-c2[c-]cccc2)cc(-c2ccccc2)n1.Cc1ncnc(-c2[c-]cccc2)c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)?
The InChIKey is ADICFATZJYOFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C18H12F3N2.2C17H13N2.C12H11N2.5C5H12O2.5Ir/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-12-2-4-13(5-3-12)16-10-17(23-11-22-16)14-6-8-15(9-7-14)18(19,20)21;1-13-16(14-8-4-2-5-9-14)18-12-19-17(13)15-10-6-3-7-11-15;1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)15-10-6-3-7-11-15;1-9-10(2)13-8-14-12(9)11-6-4-3-5-7-11;5*1-4(6)3-5(2)7;;;;;/h1-14,16H;2-6,8-11H,1H3;2*2-10,12H,1H3;3-6,8H,1-2H3;5*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol)?
4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol) has a molecular weight of 2776.35 g/mol, XLogP of 21.29, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-phenylpyrimidine;5,6-diphenyl-4-phenylpyrimidine;pentakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;pentakis(pentane-2,4-diol) is sourced from PubChem (CID 160813931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).