(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline

C33H29IrN2O2- — CID 167354918

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline
SMILESCC(=O)/C=C(/C)O.Cc1cc2nc(-c3[c-]ccc4ccccc34)c3c(c2cc1C)c1ccccc1n3C.[Ir]
InChIInChI=1S/C28H21N2.C5H8O2.Ir/c1-17-15-23-24(16-18(17)2)29-27(21-13-8-10-19-9-4-5-11-20(19)21)28-26(23)22-12-6-7-14-25(22)30(28)3;1-4(6)3-5(2)7;/h4-12,14-16H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNOMFTSJVKISOJM-LWFKIUJUSA-N
MW677.82 g/mol
LogP8.15
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline (PubChem CID 167354918) has the molecular formula C33H29IrN2O2- and a molecular weight of 677.82 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline
PubChem CID167354918
Molecular FormulaC33H29IrN2O2-
Molecular Weight677.82 g/mol
Exact Mass678.19
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline
SMILESCC(=O)/C=C(/C)O.Cc1cc2nc(-c3[c-]ccc4ccccc34)c3c(c2cc1C)c1ccccc1n3C.[Ir]
InChIInChI=1S/C28H21N2.C5H8O2.Ir/c1-17-15-23-24(16-18(17)2)29-27(21-13-8-10-19-9-4-5-11-20(19)21)28-26(23)22-12-6-7-14-25(22)30(28)3;1-4(6)3-5(2)7;/h4-12,14-16H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNOMFTSJVKISOJM-LWFKIUJUSA-N
XLogP8.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 58.15
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

4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
CID 159898463
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354504
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 172504518
3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871201
CID 164814872
CID 164814872
5-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629230
6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628678
CID 162103608
CID 162103608
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
CID 165170354
CID 165170354

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline?
The IUPAC name of (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) is (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline is CC(=O)/C=C(/C)O.Cc1cc2nc(-c3[c-]ccc4ccccc34)c3c(c2cc1C)c1ccccc1n3C.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline?
The InChIKey is NOMFTSJVKISOJM-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H21N2.C5H8O2.Ir/c1-17-15-23-24(16-18(17)2)29-27(21-13-8-10-19-9-4-5-11-20(19)21)28-26(23)22-12-6-7-14-25(22)30(28)3;1-4(6)3-5(2)7;/h4-12,14-16H,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;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline has a molecular weight of 677.82 g/mol, XLogP of 8.15, 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;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline is sourced from PubChem (CID 167354918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).