1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C25H24IrNO2S- — CID 171460255

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2sc2c(C)cccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H16NS.C5H8O2.Ir/c1-12-9-13(2)11-15(10-12)18-20-17(7-8-21-18)16-6-4-5-14(3)19(16)22-20;1-4(6)3-5(2)7;/h4-10H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPMTJZVOMZOBZFV-LWFKIUJUSA-N
MW594.76 g/mol
LogP6.88
Rot. Bonds2

About 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 171460255) has the molecular formula C25H24IrNO2S- and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID171460255
Molecular FormulaC25H24IrNO2S-
Molecular Weight594.76 g/mol
Exact Mass595.12
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2sc2c(C)cccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H16NS.C5H8O2.Ir/c1-12-9-13(2)11-15(10-12)18-20-17(7-8-21-18)16-6-4-5-14(3)19(16)22-20;1-4(6)3-5(2)7;/h4-10H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPMTJZVOMZOBZFV-LWFKIUJUSA-N
XLogP6.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 56.88
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;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460295
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155620720
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
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-dimethylbenzo[h]quinazoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162693146
6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162488836
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;iridium
CID 153428522
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 171460255) is 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2sc2c(C)cccc23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is PMTJZVOMZOBZFV-LWFKIUJUSA-N. The full InChI is InChI=1S/C20H16NS.C5H8O2.Ir/c1-12-9-13(2)11-15(10-12)18-20-17(7-8-21-18)16-6-4-5-14(3)19(16)22-20;1-4(6)3-5(2)7;/h4-10H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 594.76 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 171460255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).