(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline

C39H46IrNO2- — CID 162503637

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc3ccnc(-c4[c-]cccc4)c3cc2C(C)(C)C1c1ccccc1.[Ir]
InChIInChI=1S/C28H26N.C11H20O2.Ir/c1-27(2)23-17-21-15-16-29-25(19-11-7-5-8-12-19)22(21)18-24(23)28(3,4)26(27)20-13-9-6-10-14-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-11,13-18,26H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLJPQLDBJGAIQKP-HXIBTQJOSA-N
MW753.02 g/mol
LogP10.14
Rot. Bonds3

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline (PubChem CID 162503637) has the molecular formula C39H46IrNO2- and a molecular weight of 753.02 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
PubChem CID162503637
Molecular FormulaC39H46IrNO2-
Molecular Weight753.02 g/mol
Exact Mass753.32
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc3ccnc(-c4[c-]cccc4)c3cc2C(C)(C)C1c1ccccc1.[Ir]
InChIInChI=1S/C28H26N.C11H20O2.Ir/c1-27(2)23-17-21-15-16-29-25(19-11-7-5-8-12-19)22(21)18-24(23)28(3,4)26(27)20-13-9-6-10-14-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-11,13-18,26H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLJPQLDBJGAIQKP-HXIBTQJOSA-N
XLogP10.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.02
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
CID 153460436
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline
CID 168852592
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 162693196
CID 165170279
CID 165170279
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460776
CID 165170330
CID 165170330
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
CID 170678607

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline (CID 162503637) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc3ccnc(-c4[c-]cccc4)c3cc2C(C)(C)C1c1ccccc1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline?
The InChIKey is LJPQLDBJGAIQKP-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H26N.C11H20O2.Ir/c1-27(2)23-17-21-15-16-29-25(19-11-7-5-8-12-19)22(21)18-24(23)28(3,4)26(27)20-13-9-6-10-14-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-11,13-18,26H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline has a molecular weight of 753.02 g/mol, XLogP of 10.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline is sourced from PubChem (CID 162503637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).