2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol

C109H137Ir3N6O6-3 — CID 158853802

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)C(O)CC(O)C(C)C.CC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2ncc(-c3cc(C)cc(C)c3)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C28H27N2.C11H24O2.C9H20O2.C5H12O2.3Ir/c1-17-7-18(2)11-23(10-17)26-16-29-27(24-12-19(3)8-20(4)13-24)28(30-26)25-14-21(5)9-22(6)15-25;2*1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h3*7-12,14-16H,1-6H3;8-9,12-13H,7H2,1-6H3;6-11H,5H2,1-4H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeySBMSBUDBBQJGJQ-UHFFFAOYSA-N
MW2203.98 g/mol
LogP25.12
Rot. Bonds17

About 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol

2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 158853802) has the molecular formula C109H137Ir3N6O6-3 and a molecular weight of 2203.98 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID158853802
Molecular FormulaC109H137Ir3N6O6-3
Molecular Weight2203.98 g/mol
Exact Mass2204.95
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)C(O)CC(O)C(C)C.CC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2ncc(-c3cc(C)cc(C)c3)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C28H27N2.C11H24O2.C9H20O2.C5H12O2.3Ir/c1-17-7-18(2)11-23(10-17)26-16-29-27(24-12-19(3)8-20(4)13-24)28(30-26)25-14-21(5)9-22(6)15-25;2*1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h3*7-12,14-16H,1-6H3;8-9,12-13H,7H2,1-6H3;6-11H,5H2,1-4H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeySBMSBUDBBQJGJQ-UHFFFAOYSA-N
XLogP25.12
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002203.98
LogP ≤ 525.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol with MolForge

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol
CID 140610524
2,8-dimethylnonane-4,6-diol;5-(2,6-dimethylphenyl)-3-phenyl-2-phenylpyrazine;bis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-5-phenylpyrazine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
CID 162159541
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol
CID 140610509
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
CID 58871276
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(2-ethyl-5-isocyanophenyl)pyrazine;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-phenylphenyl)pyrazine;2-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-4-isocyanobenzonitrile;3-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-methylbenzonitrile;tetrakis(iridium);tetrakis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 159795427
3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-7,8-dimethylbenzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;3-(3,5-dipropylbenzene-6-id-1-yl)-2-(3,5-dipropylphenyl)benzo[g]quinoxaline;tris(iridium);tris(2,2,6,6-tetramethylheptane-3,5-diol)
CID 160879029
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium
CID 162454757
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-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 162454780
2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile
CID 129241512
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
CID 164944944

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol (CID 158853802) is 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)C(O)CC(O)C(C)C.CC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2ncc(-c3cc(C)cc(C)c3)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is SBMSBUDBBQJGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H27N2.C11H24O2.C9H20O2.C5H12O2.3Ir/c1-17-7-18(2)11-23(10-17)26-16-29-27(24-12-19(3)8-20(4)13-24)28(30-26)25-14-21(5)9-22(6)15-25;2*1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h3*7-12,14-16H,1-6H3;8-9,12-13H,7H2,1-6H3;6-11H,5H2,1-4H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 2203.98 g/mol, XLogP of 25.12, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 158853802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).