(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine

C29H23IrN2O3- — CID 153444863

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ncnc2cc(-c3ccccc3)oc12
InChIInChI=1S/C24H15N2O.C5H8O2.Ir/c1-3-8-17(9-4-1)19-12-7-13-20(14-19)23-24-21(25-16-26-23)15-22(27-24)18-10-5-2-6-11-18;1-4(6)3-5(2)7;/h1-12,14-16H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMUEBHSNEDNWIBZ-LWFKIUJUSA-N
MW639.73 g/mol
LogP7.06
Rot. Bonds4

About (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine

(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine (PubChem CID 153444863) has the molecular formula C29H23IrN2O3- and a molecular weight of 639.73 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine
PubChem CID153444863
Molecular FormulaC29H23IrN2O3-
Molecular Weight639.73 g/mol
Exact Mass640.13
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ncnc2cc(-c3ccccc3)oc12
InChIInChI=1S/C24H15N2O.C5H8O2.Ir/c1-3-8-17(9-4-1)19-12-7-13-20(14-19)23-24-21(25-16-26-23)15-22(27-24)18-10-5-2-6-11-18;1-4(6)3-5(2)7;/h1-12,14-16H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMUEBHSNEDNWIBZ-LWFKIUJUSA-N
XLogP7.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 57.06
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'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
CID 155626083
4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)furo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylfuro[3,2-d]pyrimidine;6-[4-(2,6-dimethylphenyl)phenyl]-4-phenylthieno[3,2-d]pyrimidine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 161096116
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-(4-methylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;2-phenyl-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine
CID 158500559
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
CID 155628834
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
(Z)-4-hydroxypent-3-en-2-one;iridium;5,5,6,6-tetramethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679206

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine (CID 153444863) is (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ncnc2cc(-c3ccccc3)oc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine?
The InChIKey is MUEBHSNEDNWIBZ-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H15N2O.C5H8O2.Ir/c1-3-8-17(9-4-1)19-12-7-13-20(14-19)23-24-21(25-16-26-23)15-22(27-24)18-10-5-2-6-11-18;1-4(6)3-5(2)7;/h1-12,14-16H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine?
(Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine has a molecular weight of 639.73 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;6-phenyl-4-(3-phenylbenzene-6-id-1-yl)furo[3,2-d]pyrimidine is sourced from PubChem (CID 153444863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).