3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C120H135F3Ir4N18O8S4-4 — CID 158929787

About 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 158929787) has the molecular formula C120H135F3Ir4N18O8S4-4 and a molecular weight of 2911.65 g/mol. Its IUPAC name is 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

• Compound Name: 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• PubChem CID: 158929787
• Molecular Formula: C120H135F3Ir4N18O8S4-4
• Molecular Weight: 2911.65 g/mol
• Exact Mass: 2912.81
• IUPAC Name: 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-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.Cc1c(-c2[c-]c3ccccc3s2)nnc2nc3ccccc3nc12.Cc1nc2c(C)c(-c3[c-]c4ccccc4s3)nnc2nc1C(F)(F)F.Cc1nc2nnc(-c3[c-]c4ccccc4s3)nc2nc1C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nnc3nc4ccccc4nc3n2)sc2ccccc12
• InChI: InChI=1S/C19H11N4S.C17H10F3N4S.C17H8N5S.C15H10N5S.4C13H24O2.4Ir/c1-11-17(16-10-12-6-2-5-9-15(12)24-16)22-23-19-18(11)20-13-7-3-4-8-14(13)21-19;1-8-13(12-7-10-5-3-4-6-11(10)25-12)23-24-16-14(8)21-9(2)15(22-16)17(18,19)20;1-4-8-13-10(5-1)9-14(23-13)15-20-16-17(22-21-15)19-12-7-3-2-6-11(12)18-16;1-8-9(2)17-15-14(16-8)18-13(19-20-15)12-7-10-5-3-4-6-11(10)21-12;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2-9H,1H3;3-6H,1-2H3;1-8H;3-6H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: PCXWUHCRUTWQJG-UHFFFAOYSA-N
• XLogP: 31.53
• TPSA: 381.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2911.65
LogP ≤ 5	31.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The IUPAC name of 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 158929787) is 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

What is the SMILES notation for 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The canonical SMILES for 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-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.Cc1c(-c2[c-]c3ccccc3s2)nnc2nc3ccccc3nc12.Cc1nc2c(C)c(-c3[c-]c4ccccc4s3)nnc2nc1C(F)(F)F.Cc1nc2nnc(-c3[c-]c4ccccc4s3)nc2nc1C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nnc3nc4ccccc4nc3n2)sc2ccccc12.

What is the InChIKey of 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The InChIKey is PCXWUHCRUTWQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N4S.C17H10F3N4S.C17H8N5S.C15H10N5S.4C13H24O2.4Ir/c1-11-17(16-10-12-6-2-5-9-15(12)24-16)22-23-19-18(11)20-13-7-3-4-8-14(13)21-19;1-8-13(12-7-10-5-3-4-6-11(10)25-12)23-24-16-14(8)21-9(2)15(22-16)17(18,19)20;1-4-8-13-10(5-1)9-14(23-13)15-20-16-17(22-21-15)19-12-7-3-2-6-11(12)18-16;1-8-9(2)17-15-14(16-8)18-13(19-20-15)12-7-10-5-3-4-6-11(10)21-12;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2-9H,1H3;3-6H,1-2H3;1-8H;3-6H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 2911.65 g/mol, XLogP of 31.53, 32 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpyrazino[2,3-e][1,2,4]triazine;3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;3-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridazino[4,3-b]quinoxaline;3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 158929787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).