(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline

C26H24IrNO2S- — CID 162453506

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c(sc2c1-c1cc2ccccc2cn1)CCCC3
InChIInChI=1S/C21H16NS.C5H8O2.Ir/c1-2-7-15-13-22-19(12-14(15)6-1)18-10-5-9-17-16-8-3-4-11-20(16)23-21(17)18;1-4(6)3-5(2)7;/h1-2,5-7,9,12-13H,3-4,8,11H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUKLASJMTWCZFMW-LWFKIUJUSA-N
MW606.77 g/mol
LogP6.83
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline (PubChem CID 162453506) has the molecular formula C26H24IrNO2S- and a molecular weight of 606.77 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
PubChem CID162453506
Molecular FormulaC26H24IrNO2S-
Molecular Weight606.77 g/mol
Exact Mass607.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c(sc2c1-c1cc2ccccc2cn1)CCCC3
InChIInChI=1S/C21H16NS.C5H8O2.Ir/c1-2-7-15-13-22-19(12-14(15)6-1)18-10-5-9-17-16-8-3-4-11-20(16)23-21(17)18;1-4(6)3-5(2)7;/h1-2,5-7,9,12-13H,3-4,8,11H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUKLASJMTWCZFMW-LWFKIUJUSA-N
XLogP6.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.83
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'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 170518801
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide
CID 176651640
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
pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline
CID 158248184
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
CID 177070356
CID 177070356
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
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
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
(Z)-4-hydroxypent-3-en-2-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide
CID 170518780
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline (CID 162453506) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c(sc2c1-c1cc2ccccc2cn1)CCCC3.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
The InChIKey is UKLASJMTWCZFMW-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H16NS.C5H8O2.Ir/c1-2-7-15-13-22-19(12-14(15)6-1)18-10-5-9-17-16-8-3-4-11-20(16)23-21(17)18;1-4(6)3-5(2)7;/h1-2,5-7,9,12-13H,3-4,8,11H2;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline has a molecular weight of 606.77 g/mol, XLogP of 6.83, 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;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline is sourced from PubChem (CID 162453506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).