4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide

C112H101Ir6N28O2-9 — CID 159137678

IUPAC4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide
SMILESCC(=O)C(=C(C)O)c1ccccc1.Cn1ccn[n+]1-c1[c-]cccc1.Cn1ccn[n+]1-c1[c-]cncc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1.[c-]1ccccc1-n1cncn1.[c-]1cnccc1-n1cccn1
InChIInChI=1S/C11H12O2.6C10H9N2.C9H9N3.C8H8N4.3C8H6N3.6Ir/c1-8(12)11(9(2)13)10-6-4-3-5-7-10;6*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-8-7-10-12(11)9-5-3-2-4-6-9;1-11-7-6-10-12(11)8-2-4-9-5-3-8;1-4-10-11(7-1)8-2-5-9-6-3-8;2*1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;;/h3-7,12H,1-2H3;7*2-5,7-8H,1H3;2,4-7H,1H3;1-2,4-7H;2*1-4,6-7H;;;;;;/q;6*-1;;;3*-1;;;;;;
InChIKeyRHIDLLZMNNEBAD-UHFFFAOYSA-N
MW3024.54 g/mol
LogP17.46
Rot. Bonds13

About 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide

4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide (PubChem CID 159137678) has the molecular formula C112H101Ir6N28O2-9 and a molecular weight of 3024.54 g/mol. Its IUPAC name is 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide.

Molecular Properties

Compound Name4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide
PubChem CID159137678
Molecular FormulaC112H101Ir6N28O2-9
Molecular Weight3024.54 g/mol
Exact Mass3027.65
IUPAC Name4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide
SMILESCC(=O)C(=C(C)O)c1ccccc1.Cn1ccn[n+]1-c1[c-]cccc1.Cn1ccn[n+]1-c1[c-]cncc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1.[c-]1ccccc1-n1cncn1.[c-]1cnccc1-n1cccn1
InChIInChI=1S/C11H12O2.6C10H9N2.C9H9N3.C8H8N4.3C8H6N3.6Ir/c1-8(12)11(9(2)13)10-6-4-3-5-7-10;6*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-8-7-10-12(11)9-5-3-2-4-6-9;1-11-7-6-10-12(11)8-2-4-9-5-3-8;1-4-10-11(7-1)8-2-5-9-6-3-8;2*1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;;/h3-7,12H,1-2H3;7*2-5,7-8H,1H3;2,4-7H,1H3;1-2,4-7H;2*1-4,6-7H;;;;;;/q;6*-1;;;3*-1;;;;;;
InChIKeyRHIDLLZMNNEBAD-UHFFFAOYSA-N
XLogP17.46
TPSA292.64 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds13
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003024.54
LogP ≤ 517.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide?
The IUPAC name of 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide (CID 159137678) is 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide.
What is the SMILES notation for 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide?
The canonical SMILES for 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide is CC(=O)C(=C(C)O)c1ccccc1.Cn1ccn[n+]1-c1[c-]cccc1.Cn1ccn[n+]1-c1[c-]cncc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1.[c-]1ccccc1-n1cncn1.[c-]1cnccc1-n1cccn1.
What is the InChIKey of 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide?
The InChIKey is RHIDLLZMNNEBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.6C10H9N2.C9H9N3.C8H8N4.3C8H6N3.6Ir/c1-8(12)11(9(2)13)10-6-4-3-5-7-10;6*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-8-7-10-12(11)9-5-3-2-4-6-9;1-11-7-6-10-12(11)8-2-4-9-5-3-8;1-4-10-11(7-1)8-2-5-9-6-3-8;2*1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;;/h3-7,12H,1-2H3;7*2-5,7-8H,1H3;2,4-7H,1H3;1-2,4-7H;2*1-4,6-7H;;;;;;/q;6*-1;;;3*-1;;;;;;.
What are the key properties of 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide?
4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide has a molecular weight of 3024.54 g/mol, XLogP of 17.46, 13 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenylpent-3-en-2-one;hexakis(iridium);hexakis(1-methyl-2-phenylimidazole);1-methyl-2-phenyltriazol-2-ium;4-(1-methyltriazol-2-ium-2-yl)-3H-pyridin-3-ide;bis(1-phenyl-1,2,4-triazole);4-pyrazol-1-yl-3H-pyridin-3-ide is sourced from PubChem (CID 159137678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).