(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol

C33H36IrN2O4-2 — CID 58401316

IUPAC(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol
SMILESCC(C)C(=O)/C=C(\O)C(C)C.COc1cccnc1-c1[c-]cccc1.OCc1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/2C12H10NO.C9H16O2.Ir/c1-14-11-8-5-9-13-12(11)10-6-3-2-4-7-10;14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10;1-6(2)8(10)5-9(11)7(3)4;/h2-6,8-9H,1H3;1-5,7-8,14H,9H2;5-7,10H,1-4H3;/q2*-1;;/b;;8-5-;
InChIKeyRWUWFMULJHRUEZ-FKTFNCEGSA-N
MW716.88 g/mol
LogP6.91
Rot. Bonds7

About (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol (PubChem CID 58401316) has the molecular formula C33H36IrN2O4-2 and a molecular weight of 716.88 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol
PubChem CID58401316
Molecular FormulaC33H36IrN2O4-2
Molecular Weight716.88 g/mol
Exact Mass717.23
IUPAC Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol
SMILESCC(C)C(=O)/C=C(\O)C(C)C.COc1cccnc1-c1[c-]cccc1.OCc1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/2C12H10NO.C9H16O2.Ir/c1-14-11-8-5-9-13-12(11)10-6-3-2-4-7-10;14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10;1-6(2)8(10)5-9(11)7(3)4;/h2-6,8-9H,1H3;1-5,7-8,14H,9H2;5-7,10H,1-4H3;/q2*-1;;/b;;8-5-;
InChIKeyRWUWFMULJHRUEZ-FKTFNCEGSA-N
XLogP6.91
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol?
The IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol (CID 58401316) is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol.
What is the SMILES notation for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol?
The canonical SMILES for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol is CC(C)C(=O)/C=C(\O)C(C)C.COc1cccnc1-c1[c-]cccc1.OCc1cccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol?
The InChIKey is RWUWFMULJHRUEZ-FKTFNCEGSA-N. The full InChI is InChI=1S/2C12H10NO.C9H16O2.Ir/c1-14-11-8-5-9-13-12(11)10-6-3-2-4-7-10;14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10;1-6(2)8(10)5-9(11)7(3)4;/h2-6,8-9H,1H3;1-5,7-8,14H,9H2;5-7,10H,1-4H3;/q2*-1;;/b;;8-5-;.
What are the key properties of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol?
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol has a molecular weight of 716.88 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-methoxy-2-phenylpyridine;(2-phenyl-3-pyridinyl)methanol is sourced from PubChem (CID 58401316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).