benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide

C118H101F2Ir3N12O4-9 — CID 161374333

About benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide

benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide (PubChem CID 161374333) has the molecular formula C118H101F2Ir3N12O4-9 and a molecular weight of 2365.83 g/mol. Its IUPAC name is benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide
• PubChem CID: 161374333
• Molecular Formula: C118H101F2Ir3N12O4-9
• Molecular Weight: 2365.83 g/mol
• Exact Mass: 2366.70
• IUPAC Name: benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide
• SMILES: CC(=O)C=C(C)O.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1N1C=CN(CCCN2[CH-]N(c3[c-]cccc3)CC2)[CH-]1.c1ccccc1
• InChI: InChI=1S/C27H18N.C21H22N4.C17H14N2O.C16H12N2O.C15H8F2N.C11H13N2.C6H6.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;1-3-8-20(9-4-1)24-16-14-22(18-24)12-7-13-23-15-17-25(19-23)21-10-5-2-6-11-21;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;/h1-14,16-19H;1-6,8,10,14,16,18-19H,7,12-13,15,17H2;2-9,15H,10H2,1H3;2-6,8-11H,1H3;1-5,7-9H;3-8,12H,1-2H3;1-6H;3,6H,1-2H3;;;/q-1;-4;;-2;2*-1;;;;;/b;;;;;9-8?,13-10+
• InChIKey: GEFZUVMRVFTDRO-INCDDFSTSA-N
• XLogP: 28.22
• TPSA: 151.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.83
LogP ≤ 5	28.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide?

The IUPAC name of benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide (CID 161374333) is benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide.

What is the SMILES notation for benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide?

The canonical SMILES for benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide is CC(=O)C=C(C)O.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1N1C=CN(CCCN2[CH-]N(c3[c-]cccc3)CC2)[CH-]1.c1ccccc1.

What is the InChIKey of benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide?

The InChIKey is GEFZUVMRVFTDRO-INCDDFSTSA-N. The full InChI is InChI=1S/C27H18N.C21H22N4.C17H14N2O.C16H12N2O.C15H8F2N.C11H13N2.C6H6.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;1-3-8-20(9-4-1)24-16-14-22(18-24)12-7-13-23-15-17-25(19-23)21-10-5-2-6-11-21;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;/h1-14,16-19H;1-6,8,10,14,16,18-19H,7,12-13,15,17H2;2-9,15H,10H2,1H3;2-6,8-11H,1H3;1-5,7-9H;3-8,12H,1-2H3;1-6H;3,6H,1-2H3;;;/q-1;-4;;-2;2*-1;;;;;/b;;;;;9-8?,13-10+;;;;;.

What are the key properties of benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide?

benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide has a molecular weight of 2365.83 g/mol, XLogP of 28.22, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;4-hydroxypent-3-en-2-one;tris(iridium);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenylimidazolidin-2-id-1-yl)propyl]-2H-imidazol-2-ide is sourced from PubChem (CID 161374333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).