2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C155H106F3Ir3N24-9 — CID 158475912

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C22H15N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*1-23-15-24(21-13-7-6-12-20(21)23)22-14-16-8-2-3-9-17(16)18-10-4-5-11-19(18)22;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*2-13H,1H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;
InChIKeyDQISOAXEHDNRPG-UHFFFAOYSA-N
MW2938.37 g/mol
LogP28.98
Rot. Bonds9

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158475912) has the molecular formula C155H106F3Ir3N24-9 and a molecular weight of 2938.37 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID158475912
Molecular FormulaC155H106F3Ir3N24-9
Molecular Weight2938.37 g/mol
Exact Mass2938.79
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C22H15N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*1-23-15-24(21-13-7-6-12-20(21)23)22-14-16-8-2-3-9-17(16)18-10-4-5-11-19(18)22;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*2-13H,1H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;
InChIKeyDQISOAXEHDNRPG-UHFFFAOYSA-N
XLogP28.98
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002938.37
LogP ≤ 528.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158475912) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.C[n+]1[c-]n(-c2[c-]c3ccccc3c3ccccc23)c2ccccc21.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is DQISOAXEHDNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/6C22H15N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*1-23-15-24(21-13-7-6-12-20(21)23)22-14-16-8-2-3-9-17(16)18-10-4-5-11-19(18)22;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*2-13H,1H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2938.37 g/mol, XLogP of 28.98, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158475912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).