4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)

C116H108Ir4N8O10S2-4 — CID 161096116

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cccc4C)oc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4ccc(-c5c(C)cccc5C)cc4)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4ccccc4)oc23)cc(C)c1.Cc1cccc(C)c1-c1ccc(-c2cc3ncnc(-c4[c-]cccc4)c3s2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H23N2S.C26H19N2S.C22H19N2O.C20H15N2O.4C5H8O2.4Ir/c1-17-12-18(2)14-23(13-17)27-28-24(29-16-30-27)15-25(31-28)21-8-10-22(11-9-21)26-19(3)6-5-7-20(26)4;1-17-7-6-8-18(2)24(17)20-13-11-19(12-14-20)23-15-22-26(29-23)25(28-16-27-22)21-9-4-3-5-10-21;1-13-8-14(2)10-17(9-13)21-22-18(23-12-24-21)11-19(25-22)20-15(3)6-5-7-16(20)4;1-13-8-14(2)10-16(9-13)19-20-17(21-12-22-19)11-18(23-20)15-6-4-3-5-7-15;4*1-4(6)3-5(2)7;;;;/h5-13,15-16H,1-4H3;3-9,11-16H,1-2H3;5-9,11-12H,1-4H3;3-9,11-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyMJIJPAWEHDFDBV-UHFFFAOYSA-N
MW2607.19 g/mol
LogP29.54
Rot. Bonds14

About 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)

4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium) (PubChem CID 161096116) has the molecular formula C116H108Ir4N8O10S2-4 and a molecular weight of 2607.19 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium).

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
PubChem CID161096116
Molecular FormulaC116H108Ir4N8O10S2-4
Molecular Weight2607.19 g/mol
Exact Mass2608.62
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cccc4C)oc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4ccc(-c5c(C)cccc5C)cc4)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4ccccc4)oc23)cc(C)c1.Cc1cccc(C)c1-c1ccc(-c2cc3ncnc(-c4[c-]cccc4)c3s2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H23N2S.C26H19N2S.C22H19N2O.C20H15N2O.4C5H8O2.4Ir/c1-17-12-18(2)14-23(13-17)27-28-24(29-16-30-27)15-25(31-28)21-8-10-22(11-9-21)26-19(3)6-5-7-20(26)4;1-17-7-6-8-18(2)24(17)20-13-11-19(12-14-20)23-15-22-26(29-23)25(28-16-27-22)21-9-4-3-5-10-21;1-13-8-14(2)10-17(9-13)21-22-18(23-12-24-21)11-19(25-22)20-15(3)6-5-7-16(20)4;1-13-8-14(2)10-16(9-13)19-20-17(21-12-22-19)11-18(23-20)15-6-4-3-5-7-15;4*1-4(6)3-5(2)7;;;;/h5-13,15-16H,1-4H3;3-9,11-16H,1-2H3;5-9,11-12H,1-4H3;3-9,11-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyMJIJPAWEHDFDBV-UHFFFAOYSA-N
XLogP29.54
TPSA278.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002607.19
LogP ≤ 529.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium) with MolForge

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Related Compounds

4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzofuran-3-yl)thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,4-dimethyldibenzothiophen-3-yl)thieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);8-(6-phenylfuro[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 161159406
(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine
CID 153444863
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171460255
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,6-dimethylphenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626577
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 159287559
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-(4-methylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;2-phenyl-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine
CID 158500559
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166512505
2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628491

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium) (CID 161096116) is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium).
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ncnc3cc(-c4c(C)cccc4C)oc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4ccc(-c5c(C)cccc5C)cc4)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(-c4ccccc4)oc23)cc(C)c1.Cc1cccc(C)c1-c1ccc(-c2cc3ncnc(-c4[c-]cccc4)c3s2)cc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)?
The InChIKey is MJIJPAWEHDFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2S.C26H19N2S.C22H19N2O.C20H15N2O.4C5H8O2.4Ir/c1-17-12-18(2)14-23(13-17)27-28-24(29-16-30-27)15-25(31-28)21-8-10-22(11-9-21)26-19(3)6-5-7-20(26)4;1-17-7-6-8-18(2)24(17)20-13-11-19(12-14-20)23-15-22-26(29-23)25(28-16-27-22)21-9-4-3-5-10-21;1-13-8-14(2)10-17(9-13)21-22-18(23-12-24-21)11-19(25-22)20-15(3)6-5-7-16(20)4;1-13-8-14(2)10-16(9-13)19-20-17(21-12-22-19)11-18(23-20)15-6-4-3-5-7-15;4*1-4(6)3-5(2)7;;;;/h5-13,15-16H,1-4H3;3-9,11-16H,1-2H3;5-9,11-12H,1-4H3;3-9,11-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)?
4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium) has a molecular weight of 2607.19 g/mol, XLogP of 29.54, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium) is sourced from PubChem (CID 161096116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).