2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide

C90H74Ir5N22S-10 — CID 158135640

IUPAC2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide
SMILESCC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N(c1[c-]cccc1)[CH-]N2C.Cc1ccccc1-c1ncc2c(n1)N(c1[c-]cccc1)[CH-]N2C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2cccnc2)c2ncncc21.[c-]1ccccc1N1[CH-]N(c2cccs2)c2ncncc21.[c-]1ccccc1N1[CH-]N(c2ccncc2)c2ncncc21
InChIInChI=1S/C24H26N4.C19H16N4.2C16H11N5.C15H10N4S.5Ir/c1-16(2)19-12-9-13-20(17(3)4)22(19)23-25-14-21-24(26-23)28(15-27(21)5)18-10-7-6-8-11-18;1-14-8-6-7-11-16(14)18-20-12-17-19(21-18)23(13-22(17)2)15-9-4-3-5-10-15;1-2-5-13(6-3-1)20-12-21(14-7-4-8-17-9-14)16-15(20)10-18-11-19-16;1-2-4-13(5-3-1)20-12-21(14-6-8-17-9-7-14)16-15(20)10-18-11-19-16;1-2-5-12(6-3-1)18-11-19(14-7-4-8-20-14)15-13(18)9-16-10-17-15;;;;;/h6-10,12-17H,1-5H3;3-9,11-13H,1-2H3;1-5,7-12H;1-4,6-12H;1-5,7-11H;;;;;/q5*-2;;;;;
InChIKeyGVSWAAOHGLERQD-UHFFFAOYSA-N
MW2456.89 g/mol
LogP19.75
Rot. Bonds12

About 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide

2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide (PubChem CID 158135640) has the molecular formula C90H74Ir5N22S-10 and a molecular weight of 2456.89 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide
PubChem CID158135640
Molecular FormulaC90H74Ir5N22S-10
Molecular Weight2456.89 g/mol
Exact Mass2459.44
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide
SMILESCC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N(c1[c-]cccc1)[CH-]N2C.Cc1ccccc1-c1ncc2c(n1)N(c1[c-]cccc1)[CH-]N2C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2cccnc2)c2ncncc21.[c-]1ccccc1N1[CH-]N(c2cccs2)c2ncncc21.[c-]1ccccc1N1[CH-]N(c2ccncc2)c2ncncc21
InChIInChI=1S/C24H26N4.C19H16N4.2C16H11N5.C15H10N4S.5Ir/c1-16(2)19-12-9-13-20(17(3)4)22(19)23-25-14-21-24(26-23)28(15-27(21)5)18-10-7-6-8-11-18;1-14-8-6-7-11-16(14)18-20-12-17-19(21-18)23(13-22(17)2)15-9-4-3-5-10-15;1-2-5-13(6-3-1)20-12-21(14-7-4-8-17-9-14)16-15(20)10-18-11-19-16;1-2-4-13(5-3-1)20-12-21(14-6-8-17-9-7-14)16-15(20)10-18-11-19-16;1-2-5-12(6-3-1)18-11-19(14-7-4-8-20-14)15-13(18)9-16-10-17-15;;;;;/h6-10,12-17H,1-5H3;3-9,11-13H,1-2H3;1-5,7-12H;1-4,6-12H;1-5,7-11H;;;;;/q5*-2;;;;;
InChIKeyGVSWAAOHGLERQD-UHFFFAOYSA-N
XLogP19.75
TPSA187.08 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002456.89
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide with MolForge

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Related Compounds

5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 158954439
2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
CID 158102445
5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;7-methyl-9-phenyl-8H-purin-8-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 159971487
tetrakis(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);tetrakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-methyl-9-phenyl-8H-purin-8-ide;9-methyl-7-phenyl-8H-purin-8-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 159776777
CID 161176103
CID 161176103
6-(2,6-dimethylphenyl)-8-methanidyl-7-phenyl-9-phenyl-8H-purine;hexakis(iridium);9-methyl-2-(3-methyl-4-pyridinyl)-7-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);7-methyl-9-phenyl-8H-purin-8-ide;9-methyl-7-phenyl-8H-purin-8-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 162006380
tris(3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide);tetrakis(iridium(3+));7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;7-methyl-9-phenyl-8H-purin-8-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 160882856
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155625565
4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 157186280
7-methyl-9-[3-[9-[3-(7-methyl-8H-purin-8-id-9-yl)benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]-8H-purin-8-ide;platinum(4+)
CID 171730424

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide (CID 158135640) is 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide is CC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N(c1[c-]cccc1)[CH-]N2C.Cc1ccccc1-c1ncc2c(n1)N(c1[c-]cccc1)[CH-]N2C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2cccnc2)c2ncncc21.[c-]1ccccc1N1[CH-]N(c2cccs2)c2ncncc21.[c-]1ccccc1N1[CH-]N(c2ccncc2)c2ncncc21.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide?
The InChIKey is GVSWAAOHGLERQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4.C19H16N4.2C16H11N5.C15H10N4S.5Ir/c1-16(2)19-12-9-13-20(17(3)4)22(19)23-25-14-21-24(26-23)28(15-27(21)5)18-10-7-6-8-11-18;1-14-8-6-7-11-16(14)18-20-12-17-19(21-18)23(13-22(17)2)15-9-4-3-5-10-15;1-2-5-13(6-3-1)20-12-21(14-7-4-8-17-9-14)16-15(20)10-18-11-19-16;1-2-4-13(5-3-1)20-12-21(14-6-8-17-9-7-14)16-15(20)10-18-11-19-16;1-2-5-12(6-3-1)18-11-19(14-7-4-8-20-14)15-13(18)9-16-10-17-15;;;;;/h6-10,12-17H,1-5H3;3-9,11-13H,1-2H3;1-5,7-12H;1-4,6-12H;1-5,7-11H;;;;;/q5*-2;;;;;.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide?
2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide has a molecular weight of 2456.89 g/mol, XLogP of 19.75, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-7-methyl-9-phenyl-8H-purin-8-ide;pentakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;7-phenyl-9-pyridin-3-yl-8H-purin-8-ide;7-phenyl-9-pyridin-4-yl-8H-purin-8-ide;7-phenyl-9-thiophen-2-yl-8H-purin-8-ide is sourced from PubChem (CID 158135640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).