1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine

C167H137Ir3N15O3 — CID 163679246

About 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine

1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine (PubChem CID 163679246) has the molecular formula C167H137Ir3N15O3 and a molecular weight of 2986.73 g/mol. Its IUPAC name is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
• PubChem CID: 163679246
• Molecular Formula: C167H137Ir3N15O3
• Molecular Weight: 2986.73 g/mol
• Exact Mass: 2987.04
• IUPAC Name: 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
• SMILES: C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
• InChI: InChI=1S/C27H18N.C24H17N2.C22H25N2.C20H15N2.C18H16N3.C15H10NO.C14H12N2.2C11H8N.C5H8O2.3Ir/c1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-14,16-19H;1-15H,16H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;2-9H,1H2;1-8,10,14H,9H2;2*1-6,8-9H;3,6H,1-2H3;;;/q-1;4*+1;-1;;2*-1;;;;/i;;;;;;;1D,2D,3D,4D,5D,6D,8D,9D
• InChIKey: DIMBAGCAFIXPNK-UUUOEFFZSA-N
• XLogP: 36.66
• TPSA: 152.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2986.73
LogP ≤ 5	36.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?

The IUPAC name of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine (CID 163679246) is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?

The canonical SMILES for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine is C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.

What is the InChIKey of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?

The InChIKey is DIMBAGCAFIXPNK-UUUOEFFZSA-N. The full InChI is InChI=1S/C27H18N.C24H17N2.C22H25N2.C20H15N2.C18H16N3.C15H10NO.C14H12N2.2C11H8N.C5H8O2.3Ir/c1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-14,16-19H;1-15H,16H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;2-9H,1H2;1-8,10,14H,9H2;2*1-6,8-9H;3,6H,1-2H3;;;/q-1;4*+1;-1;;2*-1;;;;/i;;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;.

What are the key properties of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine?

1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine has a molecular weight of 2986.73 g/mol, XLogP of 36.66, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 163679246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).