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

C189H162F3Ir3N6O6+3 — CID 158194138

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

tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium (PubChem CID 158194138) has the molecular formula C189H162F3Ir3N6O6+3 and a molecular weight of 3247.06 g/mol. Its IUPAC name is tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium.

Molecular Properties

• Compound Name: tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
• PubChem CID: 158194138
• Molecular Formula: C189H162F3Ir3N6O6+3
• Molecular Weight: 3247.06 g/mol
• Exact Mass: 3247.14
• IUPAC Name: tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
• SMILES: 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)c2ccccc2-c2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc21.[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(O)C(F)(F)F.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C28H21N.3C28H20N.C11H20O2.C5H5F3O2.C5H8O2.3Ir/c6*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;1-4(6)3-5(2)7;;;/h3*3-17H,1-2H3;3*3-11,13-17H,1-2H3;7,12H,1-6H3;2,10H,1H3;3,6H,1-2H3;;;/q;;;3*-1;;;;;;/p+6
• InChIKey: GSBCLCAXZWQDCA-UHFFFAOYSA-T
• XLogP: 47.45
• TPSA: 205.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3247.06
LogP ≤ 5	47.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?

The IUPAC name of tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium (CID 158194138) is tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium.

What is the SMILES notation for tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?

The canonical SMILES for tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(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)c2ccccc2-c2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc21.[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(O)C(F)(F)F.[Ir].[Ir].[Ir].

What is the InChIKey of tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?

The InChIKey is GSBCLCAXZWQDCA-UHFFFAOYSA-T. The full InChI is InChI=1S/3C28H21N.3C28H20N.C11H20O2.C5H5F3O2.C5H8O2.3Ir/c6*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;1-4(6)3-5(2)7;;;/h3*3-17H,1-2H3;3*3-11,13-17H,1-2H3;7,12H,1-6H3;2,10H,1H3;3,6H,1-2H3;;;/q;;;3*-1;;;;;;/p+6.

What are the key properties of tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium?

tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium has a molecular weight of 3247.06 g/mol, XLogP of 47.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline);tris(4-(9,9-dimethylfluoren-3-yl)benzo[f]isoquinolin-3-ium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);(5,5,5-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium is sourced from PubChem (CID 158194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).