1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide

C105H91Ir4N10O-3 — CID 157432291

IUPAC1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]ccnc1.Cc1cc(Cc2cccc3c2oc2ccccc23)cc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1C1=CN=[N+]2c3[c-]cccc3-c3ccccc3C12.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1n1c(-c3ccc(C(C)C)cc3C)cnc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H27N2.C30H23N2O.C23H18N2.C20H23N4.4Ir/c1-20(2)23-16-17-25(22(4)18-23)30-19-33-32-28-14-9-13-26(24-11-6-5-10-21(24)3)31(28)27-12-7-8-15-29(27)34(30)32;1-20-17-22(19-24-11-8-13-26-25-12-6-7-14-27(25)33-29(24)26)18-21(2)28(20)32-16-15-31-30(32)23-9-4-3-5-10-23;1-15-8-7-9-16(2)22(15)20-14-24-25-21-13-6-5-11-18(21)17-10-3-4-12-19(17)23(20)25;1-14-9-16(11-20(3,4)5)10-15(2)18(14)24-13-22-23-19(24)17-7-6-8-21-12-17;;;;/h5-13,15-20H,1-4H3;3-9,11-18H,19H2,1-2H3;3-12,14,23H,1-2H3;6,8-10,12-13H,11H2,1-5H3;;;;/q2*-1;;-1;;;;
InChIKeyKKDUGBVXUSPHTI-UHFFFAOYSA-N
MW2277.82 g/mol
LogP26.26
Rot. Bonds11

About 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide

1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 157432291) has the molecular formula C105H91Ir4N10O-3 and a molecular weight of 2277.82 g/mol. Its IUPAC name is 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.

Molecular Properties

Compound Name1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
PubChem CID157432291
Molecular FormulaC105H91Ir4N10O-3
Molecular Weight2277.82 g/mol
Exact Mass2279.59
IUPAC Name1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]ccnc1.Cc1cc(Cc2cccc3c2oc2ccccc23)cc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1C1=CN=[N+]2c3[c-]cccc3-c3ccccc3C12.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1n1c(-c3ccc(C(C)C)cc3C)cnc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H27N2.C30H23N2O.C23H18N2.C20H23N4.4Ir/c1-20(2)23-16-17-25(22(4)18-23)30-19-33-32-28-14-9-13-26(24-11-6-5-10-21(24)3)31(28)27-12-7-8-15-29(27)34(30)32;1-20-17-22(19-24-11-8-13-26-25-12-6-7-14-27(25)33-29(24)26)18-21(2)28(20)32-16-15-31-30(32)23-9-4-3-5-10-23;1-15-8-7-9-16(2)22(15)20-14-24-25-21-13-6-5-11-18(21)17-10-3-4-12-19(17)23(20)25;1-14-9-16(11-20(3,4)5)10-15(2)18(14)24-13-22-23-19(24)17-7-6-8-21-12-17;;;;/h5-13,15-20H,1-4H3;3-9,11-18H,19H2,1-2H3;3-12,14,23H,1-2H3;6,8-10,12-13H,11H2,1-5H3;;;;/q2*-1;;-1;;;;
InChIKeyKKDUGBVXUSPHTI-UHFFFAOYSA-N
XLogP26.26
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002277.82
LogP ≤ 526.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide with MolForge

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Related Compounds

14-[[9-Methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123762706
8-Butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123792516
14-[[4-[1-[2-[2-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123895865
22-Methyl-14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123931074
22'-Methyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
CID 145671525
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 157083711
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
CID 157398628
1-(2,6-diphenylphenyl)-2-[5-(4-fluorophenyl)-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;tris(iridium);tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157463071
bis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);2-(3H-dibenzofuran-3-id-4-yl)quinoline;tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);9-methyl-1-quinolin-2-yl-2H-carbazol-2-ide;tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 157802126
tris(3-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 157860594
2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazole;3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;1-(2,6-dimethylphenyl)-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;pentakis(iridium);2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158170112
bis(2-(3H-dibenzofuran-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tris(iridium(3+));bis(9-methyl-1-quinolin-2-yl-2H-carbazol-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 158215701

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The IUPAC name of 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (CID 157432291) is 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.
What is the SMILES notation for 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The canonical SMILES for 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide is Cc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]ccnc1.Cc1cc(Cc2cccc3c2oc2ccccc23)cc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1C1=CN=[N+]2c3[c-]cccc3-c3ccccc3C12.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1n1c(-c3ccc(C(C)C)cc3C)cnc21.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The InChIKey is KKDUGBVXUSPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N2.C30H23N2O.C23H18N2.C20H23N4.4Ir/c1-20(2)23-16-17-25(22(4)18-23)30-19-33-32-28-14-9-13-26(24-11-6-5-10-21(24)3)31(28)27-12-7-8-15-29(27)34(30)32;1-20-17-22(19-24-11-8-13-26-25-12-6-7-14-27(25)33-29(24)26)18-21(2)28(20)32-16-15-31-30(32)23-9-4-3-5-10-23;1-15-8-7-9-16(2)22(15)20-14-24-25-21-13-6-5-11-18(21)17-10-3-4-12-19(17)23(20)25;1-14-9-16(11-20(3,4)5)10-15(2)18(14)24-13-22-23-19(24)17-7-6-8-21-12-17;;;;/h5-13,15-20H,1-4H3;3-9,11-18H,19H2,1-2H3;3-12,14,23H,1-2H3;6,8-10,12-13H,11H2,1-5H3;;;;/q2*-1;;-1;;;;.
What are the key properties of 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide has a molecular weight of 2277.82 g/mol, XLogP of 26.26, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-3a,11-dihydropyrazolo[1,5-f]phenanthridin-12-ium-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide is sourced from PubChem (CID 157432291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).