tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C153H188F6Ir4N4O8-4 — CID 161135382

IUPACtetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H34N.C13H24O2.C8H11F3O2.C7H9F3O2.C5H8O2.4Ir/c4*1-19-13-20(2)28-23(18-29(3,4)5)17-26(31-27(28)14-19)22-15-21-11-9-10-12-24(21)25(16-22)30(6,7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*9-14,16-17H,18H2,1-8H3;9-11,14H,5-8H2,1-4H3;4-5,12H,3H2,1-2H3;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyZFYRDPIWTRSSPM-UHFFFAOYSA-N
MW3094.06 g/mol
LogP43.15
Rot. Bonds21

About tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 161135382) has the molecular formula C153H188F6Ir4N4O8-4 and a molecular weight of 3094.06 g/mol. Its IUPAC name is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Nametetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID161135382
Molecular FormulaC153H188F6Ir4N4O8-4
Molecular Weight3094.06 g/mol
Exact Mass3095.29
IUPAC Nametetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C30H34N.C13H24O2.C8H11F3O2.C7H9F3O2.C5H8O2.4Ir/c4*1-19-13-20(2)28-23(18-29(3,4)5)17-26(31-27(28)14-19)22-15-21-11-9-10-12-24(21)25(16-22)30(6,7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*9-14,16-17H,18H2,1-8H3;9-11,14H,5-8H2,1-4H3;4-5,12H,3H2,1-2H3;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyZFYRDPIWTRSSPM-UHFFFAOYSA-N
XLogP43.15
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003094.06
LogP ≤ 543.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one with MolForge

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Related Compounds

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium
CID 154599397
4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166026665
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484590
tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 163852712
tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 159732997
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
1-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-2,2,2-trifluoroethanone;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796419
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570366
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,5,5-tetramethylcyclohexyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]pyridine;iridium
CID 165160743
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 161135382) is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is ZFYRDPIWTRSSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C30H34N.C13H24O2.C8H11F3O2.C7H9F3O2.C5H8O2.4Ir/c4*1-19-13-20(2)28-23(18-29(3,4)5)17-26(31-27(28)14-19)22-15-21-11-9-10-12-24(21)25(16-22)30(6,7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*9-14,16-17H,18H2,1-8H3;9-11,14H,5-8H2,1-4H3;4-5,12H,3H2,1-2H3;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 3094.06 g/mol, XLogP of 43.15, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 161135382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).