3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine

C187H197Ir4N15-2 — CID 160750814

About 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine

3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine (PubChem CID 160750814) has the molecular formula C187H197Ir4N15-2 and a molecular weight of 3475.92 g/mol. Its IUPAC name is 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine.

Molecular Properties

• Compound Name: 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine
• PubChem CID: 160750814
• Molecular Formula: C187H197Ir4N15-2
• Molecular Weight: 3475.92 g/mol
• Exact Mass: 3476.77
• IUPAC Name: 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc(-c2ccccc2)cc(C([2H])(C)C([2H])([2H])[2H])c1-n1cc[n+]2c1-c1ccccc1C2.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc(C)c1C.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc(C)c1C.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1cc[n+]2c1-c1ccccc1C2.[2H]C([2H])(c1cccc(C([2H])([2H])C(C)C)c1-c1c[n+]2c3c4c(cccc4c4ccccc4n13)C2)C(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C30H31N2.C28H29N2.2C25H25N2.2C23H27N2.C22H25N2.C11H8N.4Ir/c1-19(2)15-21-9-7-10-22(16-20(3)4)28(21)27-18-31-17-23-11-8-13-25-24-12-5-6-14-26(24)32(27)30(31)29(23)25;1-19(2)25-16-23(21-10-6-5-7-11-21)17-26(20(3)4)27(25)30-15-14-29-18-22-12-8-9-13-24(22)28(29)30;2*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-15(2)20-13-10-14-21(16(3)4)22(20)25-18(6)17(5)24-23(25)19-11-8-7-9-12-19;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-14,18-20H,15-17H2,1-4H3;5-17,19-20H,18H2,1-4H3;2*5-11,13-18H,1-4H3;2*7-11,13-16H,1-6H3;5-13,15-16H,14H2,1-4H3;1-6,8-9H;;;;/q2*+1;4*-1;+1;-1;;;;/i15D2,16D2;1D3,3D3,19D,20D;2*1D3,3D3,17D,18D;3*1D3,3D3,15D,16D
• InChIKey: JMQGAGANOYEQOP-NAPBNFRTSA-N
• XLogP: 47.13
• TPSA: 110.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3475.92
LogP ≤ 5	47.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine?

The IUPAC name of 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine (CID 160750814) is 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine.

What is the SMILES notation for 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine?

The canonical SMILES for 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine is [2H]C([2H])([2H])C([2H])(C)c1cc(-c2ccccc2)cc(C([2H])(C)C([2H])([2H])[2H])c1-n1cc[n+]2c1-c1ccccc1C2.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc(C)c1C.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc(C)c1C.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1cc[n+]2c1-c1ccccc1C2.[2H]C([2H])(c1cccc(C([2H])([2H])C(C)C)c1-c1c[n+]2c3c4c(cccc4c4ccccc4n13)C2)C(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine?

The InChIKey is JMQGAGANOYEQOP-NAPBNFRTSA-N. The full InChI is InChI=1S/C30H31N2.C28H29N2.2C25H25N2.2C23H27N2.C22H25N2.C11H8N.4Ir/c1-19(2)15-21-9-7-10-22(16-20(3)4)28(21)27-18-31-17-23-11-8-13-25-24-12-5-6-14-26(24)32(27)30(31)29(23)25;1-19(2)25-16-23(21-10-6-5-7-11-21)17-26(20(3)4)27(25)30-15-14-29-18-22-12-8-9-13-24(22)28(29)30;2*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-15(2)20-13-10-14-21(16(3)4)22(20)25-18(6)17(5)24-23(25)19-11-8-7-9-12-19;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-14,18-20H,15-17H2,1-4H3;5-17,19-20H,18H2,1-4H3;2*5-11,13-18H,1-4H3;2*7-11,13-16H,1-6H3;5-13,15-16H,14H2,1-4H3;1-6,8-9H;;;;/q2*+1;4*-1;+1;-1;;;;/i15D2,16D2;1D3,3D3,19D,20D;2*1D3,3D3,17D,18D;3*1D3,3D3,15D,16D;;;;;.

What are the key properties of 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine?

3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine has a molecular weight of 3475.92 g/mol, XLogP of 47.13, 41 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine is sourced from PubChem (CID 160750814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).