4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C147H176F6Ir4N16O8S-4 — CID 158788231

About 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 158788231) has the molecular formula C147H176F6Ir4N16O8S-4 and a molecular weight of 3216.09 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

• Compound Name: 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• PubChem CID: 158788231
• Molecular Formula: C147H176F6Ir4N16O8S-4
• Molecular Weight: 3216.09 g/mol
• Exact Mass: 3217.24
• IUPAC Name: 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• SMILES: 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.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3c(C(C)(C)C)c2)c(C)c1.Cc1nc2nc3ccccc3nc2nc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.Cc1nc2ncnc(-c3[c-]c4ccccc4s3)c2nc1C.[2H]C([2H])([2H])c1nc2nc(C)c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2nc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C31H25F6N4.C25H21N4.C23H23N4.C16H11N4S.4C13H24O2.4Ir/c1-15-11-16(2)22(17(3)12-15)24-23(19-13-18-9-7-8-10-20(18)21(14-19)29(4,5)6)38-27-28(39-24)41-26(31(35,36)37)25(40-27)30(32,33)34;1-15-22(29-24-23(26-15)27-20-11-7-8-12-21(20)28-24)17-13-16-9-5-6-10-18(16)19(14-17)25(2,3)4;1-13-14(2)25-22-21(24-13)26-15(3)20(27-22)17-11-16-9-7-8-10-18(16)19(12-17)23(4,5)6;1-9-10(2)20-16-15(19-9)14(17-8-18-16)13-7-11-5-3-4-6-12(11)21-13;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h7-12,14H,1-6H3;5-12,14H,1-4H3;7-10,12H,1-6H3;3-6,8H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;/i;;1D3,2D3
• InChIKey: CXKUHCMIURCEBN-RUNKCTAOSA-N
• XLogP: 39.22
• TPSA: 355.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3216.09
LogP ≤ 5	39.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 158788231) is 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is 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.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3c(C(C)(C)C)c2)c(C)c1.Cc1nc2nc3ccccc3nc2nc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.Cc1nc2ncnc(-c3[c-]c4ccccc4s3)c2nc1C.[2H]C([2H])([2H])c1nc2nc(C)c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2nc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The InChIKey is CXKUHCMIURCEBN-RUNKCTAOSA-N. The full InChI is InChI=1S/C31H25F6N4.C25H21N4.C23H23N4.C16H11N4S.4C13H24O2.4Ir/c1-15-11-16(2)22(17(3)12-15)24-23(19-13-18-9-7-8-10-20(18)21(14-19)29(4,5)6)38-27-28(39-24)41-26(31(35,36)37)25(40-27)30(32,33)34;1-15-22(29-24-23(26-15)27-20-11-7-8-12-21(20)28-24)17-13-16-9-5-6-10-18(16)19(14-17)25(2,3)4;1-13-14(2)25-22-21(24-13)26-15(3)20(27-22)17-11-16-9-7-8-10-18(16)19(12-17)23(4,5)6;1-9-10(2)20-16-15(19-9)14(17-8-18-16)13-7-11-5-3-4-6-12(11)21-13;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h7-12,14H,1-6H3;5-12,14H,1-4H3;7-10,12H,1-6H3;3-6,8H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;/i;;1D3,2D3;;;;;;;;;.

What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3216.09 g/mol, XLogP of 39.22, 35 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-2,3-bis(trideuteriomethyl)pyrazino[2,3-b]pyrazine;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 158788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).