5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C170H196F6Ir4N10O12S2-4 — CID 161356287

About 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 161356287) has the molecular formula C170H196F6Ir4N10O12S2-4 and a molecular weight of 3518.49 g/mol. Its IUPAC name is 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

• Compound Name: 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• PubChem CID: 161356287
• Molecular Formula: C170H196F6Ir4N10O12S2-4
• Molecular Weight: 3518.49 g/mol
• Exact Mass: 3519.29
• IUPAC Name: 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• SMILES: CC(C)(C)c1cc(-c2nccc3cc(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)ccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3cc(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1-c1cocn1.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1-c1ncco1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C35H30F3N2O.2C24H20N3OS.4C13H24O2.4Ir/c1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-30-29(19-22)40-31(41-30)20-34(4,5)35(36,37)38;1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-29-30(19-22)41-31(40-29)20-34(4,5)35(36,37)38;1-14-20(19-11-28-13-27-19)22-23(29-14)21(25-12-26-22)16-9-15-7-5-6-8-17(15)18(10-16)24(2,3)4;1-14-19(23-25-9-10-28-23)21-22(29-14)20(26-13-27-21)16-11-15-7-5-6-8-17(15)18(12-16)24(2,3)4;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2*6-16,18-19H,20H2,1-5H3;5-8,10-13H,1-4H3;5-10,12-13H,1-4H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: SVPMQCLYQQAKGS-UHFFFAOYSA-N
• XLogP: 48.80
• TPSA: 330.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3518.49
LogP ≤ 5	48.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The IUPAC name of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 161356287) is 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

What is the SMILES notation for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The canonical SMILES for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is CC(C)(C)c1cc(-c2nccc3cc(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)ccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3cc(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1-c1cocn1.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1-c1ncco1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The InChIKey is SVPMQCLYQQAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H30F3N2O.2C24H20N3OS.4C13H24O2.4Ir/c1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-30-29(19-22)40-31(41-30)20-34(4,5)35(36,37)38;1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-29-30(19-22)41-31(40-29)20-34(4,5)35(36,37)38;1-14-20(19-11-28-13-27-19)22-23(29-14)21(25-12-26-22)16-9-15-7-5-6-8-17(15)18(10-16)24(2,3)4;1-14-19(23-25-9-10-28-23)21-22(29-14)20(26-13-27-21)16-11-15-7-5-6-8-17(15)18(12-16)24(2,3)4;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2*6-16,18-19H,20H2,1-5H3;5-8,10-13H,1-4H3;5-10,12-13H,1-4H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3518.49 g/mol, XLogP of 48.80, 40 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;2-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;4-[4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methylthieno[3,2-d]pyrimidin-7-yl]-1,3-oxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 161356287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).