tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)

C127H106F6Ir4N4O6-4 — CID 158028180

IUPACtetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C24H18N.C15H12O2.C11H20O2.C5H2F6O2.4Ir/c4*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4*3-10,12-15H,1-2H3;1-11,16H;7,12H,1-6H3;1,12H;;;;/q4*-1;;;;;;;
InChIKeyQSMSGFAISKGQQH-UHFFFAOYSA-N
MW2667.12 g/mol
LogP32.70
Rot. Bonds9

About tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)

tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium) (PubChem CID 158028180) has the molecular formula C127H106F6Ir4N4O6-4 and a molecular weight of 2667.12 g/mol. Its IUPAC name is tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium).

Molecular Properties

Compound Nametetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
PubChem CID158028180
Molecular FormulaC127H106F6Ir4N4O6-4
Molecular Weight2667.12 g/mol
Exact Mass2668.66
IUPAC Nametetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C24H18N.C15H12O2.C11H20O2.C5H2F6O2.4Ir/c4*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4*3-10,12-15H,1-2H3;1-11,16H;7,12H,1-6H3;1,12H;;;;/q4*-1;;;;;;;
InChIKeyQSMSGFAISKGQQH-UHFFFAOYSA-N
XLogP32.70
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002667.12
LogP ≤ 532.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)?
The IUPAC name of tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium) (CID 158028180) is tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium).
What is the SMILES notation for tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)?
The canonical SMILES for tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium) is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)?
The InChIKey is QSMSGFAISKGQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C24H18N.C15H12O2.C11H20O2.C5H2F6O2.4Ir/c4*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4*3-10,12-15H,1-2H3;1-11,16H;7,12H,1-6H3;1,12H;;;;/q4*-1;;;;;;;.
What are the key properties of tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)?
tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium) has a molecular weight of 2667.12 g/mol, XLogP of 32.70, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium) is sourced from PubChem (CID 158028180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).