tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol

C88H116Ir3N3O6-3 — CID 162285860

IUPACtris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol
SMILESCC(C)C(O)=CC(O)C(C)C.CC(C)CC(O)=CC(O)CC(C)C.CC(O)=CC(C)O.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C21H22N.C11H22O2.C9H18O2.C5H10O2.3Ir/c3*1-14-11-15(2)13-16(12-14)19-10-9-17-18(21(3,4)5)7-6-8-20(17)22-19;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h3*6-12H,1-5H3;7-10,12-13H,5-6H2,1-4H3;5-8,10-11H,1-4H3;3-4,6-7H,1-2H3;;;/q3*-1;;;;;;
InChIKeyPAXOGOLXTSMTAO-UHFFFAOYSA-N
MW1888.56 g/mol
LogP22.65
Rot. Bonds12

About tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol

tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol (PubChem CID 162285860) has the molecular formula C88H116Ir3N3O6-3 and a molecular weight of 1888.56 g/mol. Its IUPAC name is tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol.

Molecular Properties

Compound Nametris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol
PubChem CID162285860
Molecular FormulaC88H116Ir3N3O6-3
Molecular Weight1888.56 g/mol
Exact Mass1889.78
IUPAC Nametris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol
SMILESCC(C)C(O)=CC(O)C(C)C.CC(C)CC(O)=CC(O)CC(C)C.CC(O)=CC(C)O.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C21H22N.C11H22O2.C9H18O2.C5H10O2.3Ir/c3*1-14-11-15(2)13-16(12-14)19-10-9-17-18(21(3,4)5)7-6-8-20(17)22-19;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h3*6-12H,1-5H3;7-10,12-13H,5-6H2,1-4H3;5-8,10-11H,1-4H3;3-4,6-7H,1-2H3;;;/q3*-1;;;;;;
InChIKeyPAXOGOLXTSMTAO-UHFFFAOYSA-N
XLogP22.65
TPSA160.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.56
LogP ≤ 522.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol?
The IUPAC name of tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol (CID 162285860) is tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol.
What is the SMILES notation for tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol?
The canonical SMILES for tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol is CC(C)C(O)=CC(O)C(C)C.CC(C)CC(O)=CC(O)CC(C)C.CC(O)=CC(C)O.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol?
The InChIKey is PAXOGOLXTSMTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H22N.C11H22O2.C9H18O2.C5H10O2.3Ir/c3*1-14-11-15(2)13-16(12-14)19-10-9-17-18(21(3,4)5)7-6-8-20(17)22-19;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;/h3*6-12H,1-5H3;7-10,12-13H,5-6H2,1-4H3;5-8,10-11H,1-4H3;3-4,6-7H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol?
tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol has a molecular weight of 1888.56 g/mol, XLogP of 22.65, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol is sourced from PubChem (CID 162285860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).