2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide

C67H43F4Ir6N21OS-6 — CID 158533858

IUPAC2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide
SMILESCN(C)c1ccnc(-c2nc3ccccc3[n-]2)c1.Fc1c(F)c(F)c2[n-]c(-c3ccccn3)nc2c1F.O=c1cc[n-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc2[n-]c(-c3cscn3)nc2c1.c1ccc2[n-]c(-c3ncncn3)nc2c1.c1cnc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C14H13N4.C12H4F4N3.C11H7N4.C10H6N5.C10H6N3S.C10H8N2O.6Ir/c1-18(2)10-7-8-15-13(9-10)14-16-11-5-3-4-6-12(11)17-14;13-6-7(14)9(16)11-10(8(6)15)18-12(19-11)5-3-1-2-4-17-5;1-2-5-9-8(4-1)14-11(15-9)10-12-6-3-7-13-10;1-2-4-8-7(3-1)14-10(15-8)9-12-5-11-6-13-9;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;13-8-4-6-12-10(7-8)9-3-1-2-5-11-9;;;;;;/h3-9H,1-2H3;1-4H;1-7H;1-6H;1-6H;1-7H,(H,12,13);;;;;;/q5*-1;;;;;;;/p-1
InChIKeyAGXVSUVGYRNLSX-UHFFFAOYSA-M
MW2419.59 g/mol
LogP11.19
Rot. Bonds7

About 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide

2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide (PubChem CID 158533858) has the molecular formula C67H43F4Ir6N21OS-6 and a molecular weight of 2419.59 g/mol. Its IUPAC name is 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide.

Molecular Properties

Compound Name2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide
PubChem CID158533858
Molecular FormulaC67H43F4Ir6N21OS-6
Molecular Weight2419.59 g/mol
Exact Mass2423.14
IUPAC Name2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide
SMILESCN(C)c1ccnc(-c2nc3ccccc3[n-]2)c1.Fc1c(F)c(F)c2[n-]c(-c3ccccn3)nc2c1F.O=c1cc[n-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc2[n-]c(-c3cscn3)nc2c1.c1ccc2[n-]c(-c3ncncn3)nc2c1.c1cnc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C14H13N4.C12H4F4N3.C11H7N4.C10H6N5.C10H6N3S.C10H8N2O.6Ir/c1-18(2)10-7-8-15-13(9-10)14-16-11-5-3-4-6-12(11)17-14;13-6-7(14)9(16)11-10(8(6)15)18-12(19-11)5-3-1-2-4-17-5;1-2-5-9-8(4-1)14-11(15-9)10-12-6-3-7-13-10;1-2-4-8-7(3-1)14-10(15-8)9-12-5-11-6-13-9;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;13-8-4-6-12-10(7-8)9-3-1-2-5-11-9;;;;;;/h3-9H,1-2H3;1-4H;1-7H;1-6H;1-6H;1-7H,(H,12,13);;;;;;/q5*-1;;;;;;;/p-1
InChIKeyAGXVSUVGYRNLSX-UHFFFAOYSA-M
XLogP11.19
TPSA285.37 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002419.59
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide?
The IUPAC name of 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide (CID 158533858) is 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide.
What is the SMILES notation for 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide?
The canonical SMILES for 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide is CN(C)c1ccnc(-c2nc3ccccc3[n-]2)c1.Fc1c(F)c(F)c2[n-]c(-c3ccccn3)nc2c1F.O=c1cc[n-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc2[n-]c(-c3cscn3)nc2c1.c1ccc2[n-]c(-c3ncncn3)nc2c1.c1cnc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide?
The InChIKey is AGXVSUVGYRNLSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N4.C12H4F4N3.C11H7N4.C10H6N5.C10H6N3S.C10H8N2O.6Ir/c1-18(2)10-7-8-15-13(9-10)14-16-11-5-3-4-6-12(11)17-14;13-6-7(14)9(16)11-10(8(6)15)18-12(19-11)5-3-1-2-4-17-5;1-2-5-9-8(4-1)14-11(15-9)10-12-6-3-7-13-10;1-2-4-8-7(3-1)14-10(15-8)9-12-5-11-6-13-9;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;13-8-4-6-12-10(7-8)9-3-1-2-5-11-9;;;;;;/h3-9H,1-2H3;1-4H;1-7H;1-6H;1-6H;1-7H,(H,12,13);;;;;;/q5*-1;;;;;;;/p-1.
What are the key properties of 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide?
2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide has a molecular weight of 2419.59 g/mol, XLogP of 11.19, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-id-2-yl)-N,N-dimethylpyridin-4-amine;4-(benzimidazol-1-id-2-yl)-1,3-thiazole;hexakis(iridium);2-pyridin-2-ylpyridin-1-id-4-one;2-pyrimidin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide;2-(1,3,5-triazin-2-yl)benzimidazol-1-ide is sourced from PubChem (CID 158533858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).