(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline

C26H26IrN3O2- — CID 169033046

IUPAC(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1ccccc1-c1ncc2c(ccc3cnccc32)n1
InChIInChI=1S/C17H10N3.C9H16O2.Ir/c1-2-4-12(5-3-1)17-19-11-15-14-8-9-18-10-13(14)6-7-16(15)20-17;1-6(2)8(10)5-9(11)7(3)4;/h1-4,6-11H;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyQIBKBQRMELSJBW-QBBOVCHSSA-N
MW604.73 g/mol
LogP5.95
Rot. Bonds4

About (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline (PubChem CID 169033046) has the molecular formula C26H26IrN3O2- and a molecular weight of 604.73 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
PubChem CID169033046
Molecular FormulaC26H26IrN3O2-
Molecular Weight604.73 g/mol
Exact Mass605.17
IUPAC Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
SMILESCC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1ccccc1-c1ncc2c(ccc3cnccc32)n1
InChIInChI=1S/C17H10N3.C9H16O2.Ir/c1-2-4-12(5-3-1)17-19-11-15-14-8-9-18-10-13(14)6-7-16(15)20-17;1-6(2)8(10)5-9(11)7(3)4;/h1-4,6-11H;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyQIBKBQRMELSJBW-QBBOVCHSSA-N
XLogP5.95
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
CID 161338404
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
CID 153461003
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
CID 153460568
4,5-dimethyl-2-phenylpyridine;iridium;2-phenylpyrido[4,3-g]quinazoline
CID 169032996
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium
CID 162503572
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
(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
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
CID 155627723
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
CID 153460987
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
CID 162238696

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline?
The IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline (CID 169033046) is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline.
What is the SMILES notation for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline?
The canonical SMILES for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline is CC(C)C(=O)/C=C(\O)C(C)C.[Ir].[c-]1ccccc1-c1ncc2c(ccc3cnccc32)n1.
What is the InChIKey of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline?
The InChIKey is QIBKBQRMELSJBW-QBBOVCHSSA-N. The full InChI is InChI=1S/C17H10N3.C9H16O2.Ir/c1-2-4-12(5-3-1)17-19-11-15-14-8-9-18-10-13(14)6-7-16(15)20-17;1-6(2)8(10)5-9(11)7(3)4;/h1-4,6-11H;5-7,10H,1-4H3;/q-1;;/b;8-5-;.
What are the key properties of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline?
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline has a molecular weight of 604.73 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline is sourced from PubChem (CID 169033046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).