tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium

C138H125F3Ir4N4O8 — CID 159529341

IUPACtetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
SMILESCC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(O)C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C28H20N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c4*1-28(2)25-10-6-5-9-22(25)24-17-19(12-14-26(24)28)27-23-13-11-18-7-3-4-8-20(18)21(23)15-16-29-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h4*3-11,13-17H,1-2H3;7,12H,1-6H3;2,10H,1H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4
InChIKeyLRJGQSIUOHOPLG-UHFFFAOYSA-R
MW2793.40 g/mol
LogP35.28
Rot. Bonds8

About tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium

tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium (PubChem CID 159529341) has the molecular formula C138H125F3Ir4N4O8 and a molecular weight of 2793.40 g/mol. Its IUPAC name is tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium.

Molecular Properties

Compound Nametetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
PubChem CID159529341
Molecular FormulaC138H125F3Ir4N4O8
Molecular Weight2793.40 g/mol
Exact Mass2794.80
IUPAC Nametetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
SMILESCC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(O)C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C28H20N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c4*1-28(2)25-10-6-5-9-22(25)24-17-19(12-14-26(24)28)27-23-13-11-18-7-3-4-8-20(18)21(23)15-16-29-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h4*3-11,13-17H,1-2H3;7,12H,1-6H3;2,10H,1H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4
InChIKeyLRJGQSIUOHOPLG-UHFFFAOYSA-R
XLogP35.28
TPSA218.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002793.40
LogP ≤ 535.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153474955
(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589437
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589467
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533
4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589548
4-(3,5-dimethylbenzene-6-id-1-yl)-8-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589552
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589557
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;iridium
CID 155619389

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?
The IUPAC name of tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium (CID 159529341) is tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium.
What is the SMILES notation for tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?
The canonical SMILES for tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium is CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(O)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?
The InChIKey is LRJGQSIUOHOPLG-UHFFFAOYSA-R. The full InChI is InChI=1S/4C28H20N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c4*1-28(2)25-10-6-5-9-22(25)24-17-19(12-14-26(24)28)27-23-13-11-18-7-3-4-8-20(18)21(23)15-16-29-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h4*3-11,13-17H,1-2H3;7,12H,1-6H3;2,10H,1H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4.
What are the key properties of tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?
tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium has a molecular weight of 2793.40 g/mol, XLogP of 35.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium is sourced from PubChem (CID 159529341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).