tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one

C193H255F3Ir4N4O8-4 — CID 158175670

IUPACtetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
SMILESCC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)CC(=O)C=C(O)C(F)(F)F.CC(C)CC(=O)C=C(O)CC(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C40H50N.C11H20O2.C9H16O2.C8H11F3O2.C5H8O2.4Ir/c4*1-26-18-27(2)36-32(28-14-16-40(17-15-28)24-38(6,7)23-39(8,9)25-40)22-34(41-35(36)19-26)30-20-29-12-10-11-13-31(29)33(21-30)37(3,4)5;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(6)3-5(2)7;;;;/h4*10-13,18-19,21-22,28H,14-17,23-25H2,1-9H3;7-9,12H,5-6H2,1-4H3;5-7,10H,1-4H3;4-5,13H,3H2,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyGZVLSUNZORVUIQ-UHFFFAOYSA-N
MW3585.04 g/mol
LogP55.63
Rot. Bonds20

About tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one

tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one (PubChem CID 158175670) has the molecular formula C193H255F3Ir4N4O8-4 and a molecular weight of 3585.04 g/mol. Its IUPAC name is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one.

Molecular Properties

Compound Nametetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
PubChem CID158175670
Molecular FormulaC193H255F3Ir4N4O8-4
Molecular Weight3585.04 g/mol
Exact Mass3585.82
IUPAC Nametetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
SMILESCC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)CC(=O)C=C(O)C(F)(F)F.CC(C)CC(=O)C=C(O)CC(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C40H50N.C11H20O2.C9H16O2.C8H11F3O2.C5H8O2.4Ir/c4*1-26-18-27(2)36-32(28-14-16-40(17-15-28)24-38(6,7)23-39(8,9)25-40)22-34(41-35(36)19-26)30-20-29-12-10-11-13-31(29)33(21-30)37(3,4)5;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(6)3-5(2)7;;;;/h4*10-13,18-19,21-22,28H,14-17,23-25H2,1-9H3;7-9,12H,5-6H2,1-4H3;5-7,10H,1-4H3;4-5,13H,3H2,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyGZVLSUNZORVUIQ-UHFFFAOYSA-N
XLogP55.63
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003585.04
LogP ≤ 555.63
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)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one with MolForge

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Related Compounds

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484537
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484543
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484554
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484560
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484584
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484622
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 153484626
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502216
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502235
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502237

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one (CID 158175670) is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one.
What is the SMILES notation for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The canonical SMILES for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one is CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)CC(=O)C=C(O)C(F)(F)F.CC(C)CC(=O)C=C(O)CC(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CC(C)(C)CC(C)(C)C4)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)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The InChIKey is GZVLSUNZORVUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C40H50N.C11H20O2.C9H16O2.C8H11F3O2.C5H8O2.4Ir/c4*1-26-18-27(2)36-32(28-14-16-40(17-15-28)24-38(6,7)23-39(8,9)25-40)22-34(41-35(36)19-26)30-20-29-12-10-11-13-31(29)33(21-30)37(3,4)5;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(6)3-5(2)7;;;;/h4*10-13,18-19,21-22,28H,14-17,23-25H2,1-9H3;7-9,12H,5-6H2,1-4H3;5-7,10H,1-4H3;4-5,13H,3H2,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one has a molecular weight of 3585.04 g/mol, XLogP of 55.63, 20 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)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)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);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one is sourced from PubChem (CID 158175670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).