(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline

C26H25IrN2O2- — CID 168852607

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2ccc2cnccc23)cc(C)c1C.[Ir]
InChIInChI=1S/C21H17N2.C5H8O2.Ir/c1-13-10-17(11-14(2)15(13)3)21-20-5-4-16-12-22-8-6-18(16)19(20)7-9-23-21;1-4(6)3-5(2)7;/h4-10,12H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUOFFEZWAIRNKEW-LWFKIUJUSA-N
MW589.72 g/mol
LogP6.21
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline

(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline (PubChem CID 168852607) has the molecular formula C26H25IrN2O2- and a molecular weight of 589.72 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
PubChem CID168852607
Molecular FormulaC26H25IrN2O2-
Molecular Weight589.72 g/mol
Exact Mass590.16
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2ccc2cnccc23)cc(C)c1C.[Ir]
InChIInChI=1S/C21H17N2.C5H8O2.Ir/c1-13-10-17(11-14(2)15(13)3)21-20-5-4-16-12-22-8-6-18(16)19(20)7-9-23-21;1-4(6)3-5(2)7;/h4-10,12H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUOFFEZWAIRNKEW-LWFKIUJUSA-N
XLogP6.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 56.21
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;1-(3,4,5-trimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline
CID 169291525
(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-6-propan-2-yl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)isoquinoline
CID 170661013
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293444
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline
CID 160734834
4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170520743
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 154625570
4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
CID 161338404
benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 164733704

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline (CID 168852607) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2ccc2cnccc23)cc(C)c1C.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline?
The InChIKey is UOFFEZWAIRNKEW-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H17N2.C5H8O2.Ir/c1-13-10-17(11-14(2)15(13)3)21-20-5-4-16-12-22-8-6-18(16)19(20)7-9-23-21;1-4(6)3-5(2)7;/h4-10,12H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline?
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline has a molecular weight of 589.72 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline is sourced from PubChem (CID 168852607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).