1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol

C133H126F30Ir4N8O8-4 — CID 159949704

IUPAC1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol
SMILESCC(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CC(O)CC(O)CC1CCCCC1.OC(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/4C22H15N2.C17H6F30O2.C11H22O2.C9H20O2.C8H18O2.4Ir/c4*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47;1-9(12)7-11(13)8-10-5-3-2-4-6-10;1-6(2)8(10)5-9(11)7(3)4;1-6(2)4-8(10)5-7(3)9;;;;/h4*1-12,14-16H;2-3,48-49H,1H2;9-13H,2-8H2,1H3;6-11H,5H2,1-4H3;6-10H,4-5H2,1-3H3;;;;/q4*-1;;;;;;;;
InChIKeyVVCLAIKNJGMIMD-UHFFFAOYSA-N
MW3303.33 g/mol
LogP34.61
Rot. Bonds38

About 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol

1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol (PubChem CID 159949704) has the molecular formula C133H126F30Ir4N8O8-4 and a molecular weight of 3303.33 g/mol. Its IUPAC name is 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol.

Molecular Properties

Compound Name1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol
PubChem CID159949704
Molecular FormulaC133H126F30Ir4N8O8-4
Molecular Weight3303.33 g/mol
Exact Mass3304.78
IUPAC Name1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol
SMILESCC(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CC(O)CC(O)CC1CCCCC1.OC(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/4C22H15N2.C17H6F30O2.C11H22O2.C9H20O2.C8H18O2.4Ir/c4*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47;1-9(12)7-11(13)8-10-5-3-2-4-6-10;1-6(2)8(10)5-9(11)7(3)4;1-6(2)4-8(10)5-7(3)9;;;;/h4*1-12,14-16H;2-3,48-49H,1H2;9-13H,2-8H2,1H3;6-11H,5H2,1-4H3;6-10H,4-5H2,1-3H3;;;;/q4*-1;;;;;;;;
InChIKeyVVCLAIKNJGMIMD-UHFFFAOYSA-N
XLogP34.61
TPSA264.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003303.33
LogP ≤ 534.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol with MolForge

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Related Compounds

2,6-Dimethylheptane-3,5-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;tris(iridium);tris(5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 157131995
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
2,6-Dimethylheptane-3,5-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);tetrakis(iridium);bis(2,2,6,6-tetramethylheptane-3,5-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 157318217
5,5-Dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;pentakis(iridium);pentakis(2-phenyl-3-phenylpyrazine);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 157753995
Tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);tetrakis(iridium);bis(2,2,6,6-tetramethylheptane-3,5-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol;2,2,6-trimethylheptane-3,5-diol
CID 157903211
N,N-diphenyl-6-phenylpyridin-3-amine;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157909396
5-(3-Fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tris(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;tris(pentane-2,4-diol);3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 158262815
Tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 158277247
Tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 158574315
1-Cyclohexylpentane-2,4-diol;tris(3,5-diphenyl-2-phenylpyrazine);tris(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol
CID 158593235
5,5-Dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 158659439
2,6-Dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)
CID 158733409

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol?
The IUPAC name of 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol (CID 159949704) is 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol.
What is the SMILES notation for 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol?
The canonical SMILES for 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol is CC(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CC(O)CC(O)CC1CCCCC1.OC(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol?
The InChIKey is VVCLAIKNJGMIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H15N2.C17H6F30O2.C11H22O2.C9H20O2.C8H18O2.4Ir/c4*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47;1-9(12)7-11(13)8-10-5-3-2-4-6-10;1-6(2)8(10)5-9(11)7(3)4;1-6(2)4-8(10)5-7(3)9;;;;/h4*1-12,14-16H;2-3,48-49H,1H2;9-13H,2-8H2,1H3;6-11H,5H2,1-4H3;6-10H,4-5H2,1-3H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol?
1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol has a molecular weight of 3303.33 g/mol, XLogP of 34.61, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpentane-2,4-diol;2,6-dimethylheptane-3,5-diol;tetrakis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);6-methylheptane-2,4-diol;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol is sourced from PubChem (CID 159949704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).