bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C61H64IrN2O2-2 — CID 139249290

IUPACbis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESC#Cc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccccn3)[c-]cc1-2.C#Cc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccccn3)[c-]cc1-2.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C28H28N.C5H8O2.Ir/c2*1-4-7-16-28(17-8-5-2)25-19-21(6-3)12-14-23(25)24-15-13-22(20-26(24)28)27-11-9-10-18-29-27;1-4(6)3-5(2)7;/h2*3,9-12,14-15,18-20H,4-5,7-8,16-17H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyMNQBCWOVXQZVPL-DVACKJPTSA-N
MW1049.41 g/mol
LogP15.39
Rot. Bonds15

About bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139249290) has the molecular formula C61H64IrN2O2-2 and a molecular weight of 1049.41 g/mol. Its IUPAC name is bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139249290
Molecular FormulaC61H64IrN2O2-2
Molecular Weight1049.41 g/mol
Exact Mass1049.46
IUPAC Namebis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESC#Cc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccccn3)[c-]cc1-2.C#Cc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccccn3)[c-]cc1-2.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C28H28N.C5H8O2.Ir/c2*1-4-7-16-28(17-8-5-2)25-19-21(6-3)12-14-23(25)24-15-13-22(20-26(24)28)27-11-9-10-18-29-27;1-4(6)3-5(2)7;/h2*3,9-12,14-15,18-20H,4-5,7-8,16-17H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyMNQBCWOVXQZVPL-DVACKJPTSA-N
XLogP15.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.41
LogP ≤ 515.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1'-(4,4'-Di-tert-butyl-6,6'-bis(3-fluoro-4-methylpyridin-2-yl)-[1,1'-biphenyl]-3,3'-diyl)bis(ethan-1-one)
CID 155908949
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-[2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401806
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
(Z)-1-[2-[3,5-bis[2-(4,6-diphenylpyridin-3-yl)phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 137457137
(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
CID 137457138
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311973
(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

Frequently Asked Questions

What is the IUPAC name of bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139249290) is bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is C#Cc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccccn3)[c-]cc1-2.C#Cc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccccn3)[c-]cc1-2.CC(=O)/C=C(/C)O.[Ir].
What is the InChIKey of bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is MNQBCWOVXQZVPL-DVACKJPTSA-N. The full InChI is InChI=1S/2C28H28N.C5H8O2.Ir/c2*1-4-7-16-28(17-8-5-2)25-19-21(6-3)12-14-23(25)24-15-13-22(20-26(24)28)27-11-9-10-18-29-27;1-4(6)3-5(2)7;/h2*3,9-12,14-15,18-20H,4-5,7-8,16-17H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1049.41 g/mol, XLogP of 15.39, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139249290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).