(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine

C32H24IrNO2- — CID 59575301

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2ccccc2c1-c1cc2c3ccccc3c3ccccc3c2cn1
InChIInChI=1S/C27H16N.C5H8O2.Ir/c1-2-10-19-18(8-1)9-7-15-24(19)27-16-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)26(25)17-28-27;1-4(6)3-5(2)7;/h1-14,16-17H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNYTUPNVGPLNIDV-LWFKIUJUSA-N
MW646.77 g/mol
LogP8.20
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine (PubChem CID 59575301) has the molecular formula C32H24IrNO2- and a molecular weight of 646.77 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
PubChem CID59575301
Molecular FormulaC32H24IrNO2-
Molecular Weight646.77 g/mol
Exact Mass647.14
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2ccccc2c1-c1cc2c3ccccc3c3ccccc3c2cn1
InChIInChI=1S/C27H16N.C5H8O2.Ir/c1-2-10-19-18(8-1)9-7-15-24(19)27-16-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)26(25)17-28-27;1-4(6)3-5(2)7;/h1-14,16-17H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNYTUPNVGPLNIDV-LWFKIUJUSA-N
XLogP8.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 58.20
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;pentane-2,4-dione
CID 164702305
(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline
CID 167354918
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626067
5-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)thieno[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-phenylthieno[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 161388618
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626295
iridium;methanol;5-(2-methylpropyl)-2-(2H-naphthalen-2-id-1-yl)pyridine
CID 154600620
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
CID 158055688
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
CID 177070356
CID 177070356

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine (CID 59575301) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2ccccc2c1-c1cc2c3ccccc3c3ccccc3c2cn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine?
The InChIKey is NYTUPNVGPLNIDV-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H16N.C5H8O2.Ir/c1-2-10-19-18(8-1)9-7-15-24(19)27-16-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)26(25)17-28-27;1-4(6)3-5(2)7;/h1-14,16-17H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine has a molecular weight of 646.77 g/mol, XLogP of 8.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine is sourced from PubChem (CID 59575301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).