3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine

C95H91F3Ir3N16O2-3 — CID 157096655

About 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine

3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine (PubChem CID 157096655) has the molecular formula C95H91F3Ir3N16O2-3 and a molecular weight of 2122.53 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine
• PubChem CID: 157096655
• Molecular Formula: C95H91F3Ir3N16O2-3
• Molecular Weight: 2122.53 g/mol
• Exact Mass: 2123.64
• IUPAC Name: 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(N2C=CN(C)[CH-]2)cc1.Cc1ccc2c(c1)CC[CH-]C2c1nnc(C2CCCc3cc(C)ccc32)nn1.FC(F)(F)c1c[c-]c(-c2nnc(-c3ccccn3)nn2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCC4)nn1)CCC2.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C24H25N4.C20H17N4.C15H10N.C14H7F3N5.C11H12N2.C11H20O2.3Ir/c1-15-9-11-19-17(13-15)5-3-7-21(19)23-25-27-24(28-26-23)22-8-4-6-18-14-16(2)10-12-20(18)22;1-5-13-7-3-11-17(15(13)9-1)19-21-23-20(24-22-19)18-12-4-8-14-6-2-10-16(14)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-6-4-9(5-7-10)12-19-21-13(22-20-12)11-3-1-2-8-18-11;1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7,9-14,21-22H,3-6,8H2,1-2H3;3-4,7-8,11H,1-2,5-6,9-10H2;1-7,9-11H;1-4,6-8H;3-5,7-9H,1-2H3;7,12H,1-6H3;;;/q4*-1;-2;;;;+3
• InChIKey: UEVCVYJAWGCYSS-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 224.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.53
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

The IUPAC name of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine (CID 157096655) is 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine.

What is the SMILES notation for 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

The canonical SMILES for 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine is CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(N2C=CN(C)[CH-]2)cc1.Cc1ccc2c(c1)CC[CH-]C2c1nnc(C2CCCc3cc(C)ccc32)nn1.FC(F)(F)c1c[c-]c(-c2nnc(-c3ccccn3)nn2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccc2c(c1-c1nnc(-c3cccc4c3CCC4)nn1)CCC2.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

The InChIKey is UEVCVYJAWGCYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4.C20H17N4.C15H10N.C14H7F3N5.C11H12N2.C11H20O2.3Ir/c1-15-9-11-19-17(13-15)5-3-7-21(19)23-25-27-24(28-26-23)22-8-4-6-18-14-16(2)10-12-20(18)22;1-5-13-7-3-11-17(15(13)9-1)19-21-23-20(24-22-19)18-12-4-8-14-6-2-10-16(14)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-6-4-9(5-7-10)12-19-21-13(22-20-12)11-3-1-2-8-18-11;1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7,9-14,21-22H,3-6,8H2,1-2H3;3-4,7-8,11H,1-2,5-6,9-10H2;1-7,9-11H;1-4,6-8H;3-5,7-9H,1-2H3;7,12H,1-6H3;;;/q4*-1;-2;;;;+3.

What are the key properties of 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine has a molecular weight of 2122.53 g/mol, XLogP of 19.75, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine is sourced from PubChem (CID 157096655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).