tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline

C134H164Ir4N4O12-4 — CID 161212621

IUPACtetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline
SMILESCC(C)c1cccc2c(C(C)C)nc(Oc3[c-]cccc3)cc12.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.Cc1c(Oc2[c-]cccc2)ncc2cccc(C(C)C)c12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1Oc1cc2c(-c3ccccc3)cccc2cn1.[c-]1ccccc1Oc1cc2cc(-c3ccccc3)ccc2cn1
InChIInChI=1S/2C21H14NO.C21H22NO.C19H18NO.4C13H24O2.4Ir/c1-3-8-16(9-4-1)19-13-7-10-17-15-22-21(14-20(17)19)23-18-11-5-2-6-12-18;1-3-7-16(8-4-1)17-11-12-18-15-22-21(14-19(18)13-17)23-20-9-5-2-6-10-20;1-14(2)17-11-8-12-18-19(17)13-20(22-21(18)15(3)4)23-16-9-6-5-7-10-16;1-13(2)17-11-7-8-15-12-20-19(14(3)18(15)17)21-16-9-5-4-6-10-16;4*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;;/h1-11,13-15H;1-9,11-15H;5-9,11-15H,1-4H3;4-9,11-13H,1-3H3;4*9,14H,7-8H2,1-6H3;;;;/q4*-1;;;;;;;;
InChIKeyBILDXKQAZHIITD-UHFFFAOYSA-N
MW2791.67 g/mol
LogP37.79
Rot. Bonds33

About tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline

tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline (PubChem CID 161212621) has the molecular formula C134H164Ir4N4O12-4 and a molecular weight of 2791.67 g/mol. Its IUPAC name is tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline.

Molecular Properties

Compound Nametetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline
PubChem CID161212621
Molecular FormulaC134H164Ir4N4O12-4
Molecular Weight2791.67 g/mol
Exact Mass2793.09
IUPAC Nametetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline
SMILESCC(C)c1cccc2c(C(C)C)nc(Oc3[c-]cccc3)cc12.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.Cc1c(Oc2[c-]cccc2)ncc2cccc(C(C)C)c12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1Oc1cc2c(-c3ccccc3)cccc2cn1.[c-]1ccccc1Oc1cc2cc(-c3ccccc3)ccc2cn1
InChIInChI=1S/2C21H14NO.C21H22NO.C19H18NO.4C13H24O2.4Ir/c1-3-8-16(9-4-1)19-13-7-10-17-15-22-21(14-20(17)19)23-18-11-5-2-6-12-18;1-3-7-16(8-4-1)17-11-12-18-15-22-21(14-19(18)13-17)23-20-9-5-2-6-10-20;1-14(2)17-11-8-12-18-19(17)13-20(22-21(18)15(3)4)23-16-9-6-5-7-10-16;1-13(2)17-11-7-8-15-12-20-19(14(3)18(15)17)21-16-9-5-4-6-10-16;4*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;;/h1-11,13-15H;1-9,11-15H;5-9,11-15H,1-4H3;4-9,11-13H,1-3H3;4*9,14H,7-8H2,1-6H3;;;;/q4*-1;;;;;;;;
InChIKeyBILDXKQAZHIITD-UHFFFAOYSA-N
XLogP37.79
TPSA237.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002791.67
LogP ≤ 537.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline with MolForge

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Related Compounds

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
CID 153460808
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline
CID 153460664
3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460929
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;pentakis(iridium);pentakis(3-(phenoxy)isoquinoline)
CID 157180428
7-(2-bicyclo[2.2.1]heptanyl)-3-(phenoxy)-5-propan-2-ylisoquinoline;1-cyclohexyl-3-(phenoxy)-6-propan-2-ylisoquinoline;8-cyclopropyl-3-(phenoxy)-6-propan-2-ylisoquinoline;tris(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)
CID 158569412
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
6-cyclohexyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;4-hydroxypent-3-en-2-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tris(iridium);4-(2H-pyridin-2-id-3-yloxy)benzo[f]isoquinoline
CID 158430393
6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460660
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;pentakis(iridium);1-methyl-4-(phenoxy)benzo[f]isoquinoline;tetrakis(1-(phenoxy)benzo[g]isoquinoline)
CID 159375519
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
[4-[5-fluoro-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 171764511
1-(3,5-dimethylbenzene-6-id-1-yl)oxy-5-methyl-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460491

Frequently Asked Questions

What is the IUPAC name of tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline?
The IUPAC name of tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline (CID 161212621) is tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline.
What is the SMILES notation for tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline?
The canonical SMILES for tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline is CC(C)c1cccc2c(C(C)C)nc(Oc3[c-]cccc3)cc12.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.Cc1c(Oc2[c-]cccc2)ncc2cccc(C(C)C)c12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1Oc1cc2c(-c3ccccc3)cccc2cn1.[c-]1ccccc1Oc1cc2cc(-c3ccccc3)ccc2cn1.
What is the InChIKey of tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline?
The InChIKey is BILDXKQAZHIITD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14NO.C21H22NO.C19H18NO.4C13H24O2.4Ir/c1-3-8-16(9-4-1)19-13-7-10-17-15-22-21(14-20(17)19)23-18-11-5-2-6-12-18;1-3-7-16(8-4-1)17-11-12-18-15-22-21(14-19(18)13-17)23-20-9-5-2-6-10-20;1-14(2)17-11-8-12-18-19(17)13-20(22-21(18)15(3)4)23-16-9-6-5-7-10-16;1-13(2)17-11-7-8-15-12-20-19(14(3)18(15)17)21-16-9-5-4-6-10-16;4*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;;/h1-11,13-15H;1-9,11-15H;5-9,11-15H,1-4H3;4-9,11-13H,1-3H3;4*9,14H,7-8H2,1-6H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline?
tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline has a molecular weight of 2791.67 g/mol, XLogP of 37.79, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline is sourced from PubChem (CID 161212621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).