4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium

C25H23IrN2O2- — CID 168852713

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2ccc2ncccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H15N2.C5H8O2.Ir/c1-13-10-14(2)12-15(11-13)20-18-5-6-19-17(4-3-8-21-19)16(18)7-9-22-20;1-4(6)3-5(2)7;/h3-11H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXQFHUBOHPHJVBK-LWFKIUJUSA-N
MW575.69 g/mol
LogP5.90
Rot. Bonds2

About 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 168852713) has the molecular formula C25H23IrN2O2- and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID168852713
Molecular FormulaC25H23IrN2O2-
Molecular Weight575.69 g/mol
Exact Mass576.14
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2ccc2ncccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H15N2.C5H8O2.Ir/c1-13-10-14(2)12-15(11-13)20-18-5-6-19-17(4-3-8-21-19)16(18)7-9-22-20;1-4(6)3-5(2)7;/h3-11H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXQFHUBOHPHJVBK-LWFKIUJUSA-N
XLogP5.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.90
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
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
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
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
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-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 177091806
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 168852713) is 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c2ccc2ncccc23)cc(C)c1.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is XQFHUBOHPHJVBK-LWFKIUJUSA-N. The full InChI is InChI=1S/C20H15N2.C5H8O2.Ir/c1-13-10-14(2)12-15(11-13)20-18-5-6-19-17(4-3-8-21-19)16(18)7-9-22-20;1-4(6)3-5(2)7;/h3-11H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium?
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 575.69 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 168852713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).