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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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

C146H126Ir2N12O3+3 — CID 158193987

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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 (PubChem CID 158193987) has the molecular formula C146H126Ir2N12O3+3 and a molecular weight of 2489.18 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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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.

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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
• PubChem CID: 158193987
• Molecular Formula: C146H126Ir2N12O3+3
• Molecular Weight: 2489.18 g/mol
• Exact Mass: 2488.98
• 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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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
• SMILES: C.C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1[c-]cccc1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir+3].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
• InChI: InChI=1S/C27H18N.C22H25N2.C20H15N2.C18H16N3.C16H10O.C14H12N2.C12H10N.C11H8N.C5H8O2.CH4.2Ir/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;1-15(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;1-12-15(13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)17-12;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;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;1-4(6)3-5(2)7;;;/h1-14,16-19H;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;2-7,9-10H,1H2;1-8,10,14H,9H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;1H4;;/q-1;3*+1;-2;;+1;-1;;;;+3/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D
• InChIKey: ZNUMHHHFFWJCAV-ZGESSVAGSA-N
• XLogP: 32.06
• TPSA: 121.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.18
LogP ≤ 5	32.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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?

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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 (CID 158193987) 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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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.

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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?

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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 is C.C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1[c-]cccc1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir+3].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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?

The InChIKey is ZNUMHHHFFWJCAV-ZGESSVAGSA-N. The full InChI is InChI=1S/C27H18N.C22H25N2.C20H15N2.C18H16N3.C16H10O.C14H12N2.C12H10N.C11H8N.C5H8O2.CH4.2Ir/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;1-15(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;1-12-15(13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)17-12;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;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;1-4(6)3-5(2)7;;;/h1-14,16-19H;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;2-7,9-10H,1H2;1-8,10,14H,9H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;1H4;;/q-1;3*+1;-2;;+1;-1;;;;+3/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;.

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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?

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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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 has a molecular weight of 2489.18 g/mol, XLogP of 32.06, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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;iridium;iridium(3+);methane;2-methylidene-3-phenyl-4H-chromen-4-ide;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-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 is sourced from PubChem (CID 158193987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).