carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline

C23H26IrNO2- — CID 176631221

IUPACcarbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
SMILESCC(=O)/C=C(/C)O.Cc1cccc(-c2ccc3ccc(C)cc3n2)c1.[CH3-].[Ir]
InChIInChI=1S/C17H15N.C5H8O2.CH3.Ir/c1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-4(6)3-5(2)7;;/h3-11H,1-2H3;3,6H,1-2H3;1H3;/q;;-1;/b;4-3-;;
InChIKeyBTXHDONYCXAVKI-MECAPONASA-N
MW540.68 g/mol
LogP6.00
Rot. Bonds2

About carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline

carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline (PubChem CID 176631221) has the molecular formula C23H26IrNO2- and a molecular weight of 540.68 g/mol. Its IUPAC name is carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline.

Molecular Properties

Compound Namecarbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
PubChem CID176631221
Molecular FormulaC23H26IrNO2-
Molecular Weight540.68 g/mol
Exact Mass541.16
IUPAC Namecarbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
SMILESCC(=O)/C=C(/C)O.Cc1cccc(-c2ccc3ccc(C)cc3n2)c1.[CH3-].[Ir]
InChIInChI=1S/C17H15N.C5H8O2.CH3.Ir/c1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-4(6)3-5(2)7;;/h3-11H,1-2H3;3,6H,1-2H3;1H3;/q;;-1;/b;4-3-;;
InChIKeyBTXHDONYCXAVKI-MECAPONASA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 56.00
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'}

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Related Compounds

iridium;tris(7-methyl-2-(3-methylphenyl)quinoline)
CID 159550728
2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546979
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
CID 59288772
2-(3-methylphenyl)-7-propylquinoline
CID 157170662
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
1-[4-(3-methylphenyl)pyrimidin-2-yl]ethanone
CID 116901517
2-(3,4-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871347
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314

Frequently Asked Questions

What is the IUPAC name of carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline?
The IUPAC name of carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline (CID 176631221) is carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline.
What is the SMILES notation for carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline?
The canonical SMILES for carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline is CC(=O)/C=C(/C)O.Cc1cccc(-c2ccc3ccc(C)cc3n2)c1.[CH3-].[Ir].
What is the InChIKey of carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline?
The InChIKey is BTXHDONYCXAVKI-MECAPONASA-N. The full InChI is InChI=1S/C17H15N.C5H8O2.CH3.Ir/c1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-4(6)3-5(2)7;;/h3-11H,1-2H3;3,6H,1-2H3;1H3;/q;;-1;/b;4-3-;;.
What are the key properties of carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline?
carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline has a molecular weight of 540.68 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline is sourced from PubChem (CID 176631221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).