1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C118H92F7IrN10O+7 — CID 159290198

About 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 159290198) has the molecular formula C118H92F7IrN10O+7 and a molecular weight of 1991.31 g/mol. Its IUPAC name is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

• Compound Name: 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
• PubChem CID: 159290198
• Molecular Formula: C118H92F7IrN10O+7
• Molecular Weight: 1991.31 g/mol
• Exact Mass: 1990.69
• IUPAC Name: 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
• SMILES: C=C(O)c1ccccn1.Cc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2.Fc1cc2c(cc1F)-c1cccc[n+]1C2.[Ir].[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)ccc1ccc[n+](c13)C2.c1ccc2c(c1)C[n+]1ccccc1-2.c1ccc2c(c1)C[n+]1ccccc1-2.c1ccc2c(c1)C[n+]1ccccc1-2
• InChI: InChI=1S/C14H10N.C13H9F3N.C13H12N.2C12H8F2N.3C12H10N.C11H8N.C7H7NO.Ir/c1-3-10-6-7-11-5-2-8-15-9-12(4-1)13(10)14(11)15;14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-10-5-6-12-11(8-10)9-14-7-3-2-4-13(12)14;13-10-5-8-7-15-4-2-1-3-12(15)9(8)6-11(10)14;13-9-5-8-7-15-4-2-1-3-11(15)12(8)10(14)6-9;3*1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(9)7-4-2-3-5-8-7;/h1-8H,9H2;1-7H,8H2;2-8H,9H2,1H3;2*1-6H,7H2;3*1-8H,9H2;1-6,8-9H;2-5,9H,1H2;/q8*+1;-1
• InChIKey: AQUHMRVBJDOPKY-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 77.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1991.31
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?

The IUPAC name of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 159290198) is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

What is the SMILES notation for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?

The canonical SMILES for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is C=C(O)c1ccccn1.Cc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2.Fc1cc2c(cc1F)-c1cccc[n+]1C2.[Ir].[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)ccc1ccc[n+](c13)C2.c1ccc2c(c1)C[n+]1ccccc1-2.c1ccc2c(c1)C[n+]1ccccc1-2.c1ccc2c(c1)C[n+]1ccccc1-2.

What is the InChIKey of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?

The InChIKey is AQUHMRVBJDOPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N.C13H9F3N.C13H12N.2C12H8F2N.3C12H10N.C11H8N.C7H7NO.Ir/c1-3-10-6-7-11-5-2-8-15-9-12(4-1)13(10)14(11)15;14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-10-5-6-12-11(8-10)9-14-7-3-2-4-13(12)14;13-10-5-8-7-15-4-2-1-3-12(15)9(8)6-11(10)14;13-9-5-8-7-15-4-2-1-3-11(15)12(8)10(14)6-9;3*1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(9)7-4-2-3-5-8-7;/h1-8H,9H2;1-7H,8H2;2-8H,9H2,1H3;2*1-6H,7H2;3*1-8H,9H2;1-6,8-9H;2-5,9H,1H2;/q8*+1;-1;;.

What are the key properties of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?

1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 1991.31 g/mol, XLogP of 22.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;iridium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;1-pyridin-2-ylethenol;tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 159290198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).