1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(1-pyridin-2-ylethenol);tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C154H121F9Ir3N13O4S+5 — CID 159944561

About 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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 159944561) has the molecular formula C154H121F9Ir3N13O4S+5 and a molecular weight of 2997.45 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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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: 159944561
• Molecular Formula: C154H121F9Ir3N13O4S+5
• Molecular Weight: 2997.45 g/mol
• Exact Mass: 2997.81
• IUPAC Name: 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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.C=C(O)c1ccccn1.CC(=O)C=C(C)O.Cc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2.Fc1cc2c(cc1F)-c1cccc[n+]1C2.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.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.C13H8NS.C13H12N.2C12H8F2N.3C12H10N.C11H6F2N.C11H8N.2C7H7NO.C5H8O2.3Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;;/h1-8H,9H2;1-7H,8H2;1-6,8-9H;2-8H,9H2,1H3;2*1-6H,7H2;3*1-8H,9H2;1-4,6-7H;1-6,8-9H;2*2-5,9H,1H2;3,6H,1-2H3;;;/q2*+1;-1;6*+1;2*-1
• InChIKey: DIPOBCFDWNDZPC-UHFFFAOYSA-N
• XLogP: 31.93
• TPSA: 173.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2997.45
LogP ≤ 5	31.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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': '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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(1-pyridin-2-ylethenol);tris(6H-pyrido[2,1-a]isoindol-5-ium);8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 159944561) is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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.C=C(O)c1ccccn1.CC(=O)C=C(C)O.Cc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2.Fc1cc2c(cc1F)-c1cccc[n+]1C2.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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 DIPOBCFDWNDZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N.C13H9F3N.C13H8NS.C13H12N.2C12H8F2N.3C12H10N.C11H6F2N.C11H8N.2C7H7NO.C5H8O2.3Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;;/h1-8H,9H2;1-7H,8H2;1-6,8-9H;2-8H,9H2,1H3;2*1-6H,7H2;3*1-8H,9H2;1-4,6-7H;1-6,8-9H;2*2-5,9H,1H2;3,6H,1-2H3;;;/q2*+1;-1;6*+1;2*-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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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 2997.45 g/mol, XLogP of 31.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;tris(iridium);8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenyl-1,3-benzothiazole;2-phenylpyridine;bis(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 159944561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).