3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C124H135F9Ir4N16O8S4-4 — CID 159771940

IUPAC3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCCC(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.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(C)c(-c3[c-]c4ccccc4s3)nnc2nc1C(F)(F)F.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.4C13H24O2.4Ir/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14;1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16;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;1-8-9(2)22-15-14(21-8)13(23-24-16(15)17(18,19)20)12-7-10-5-3-4-6-11(10)25-12;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h1-8H;2-9H,1H3;2*3-6H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;/i;1D3;;;;;;;;;;
InChIKeyNBDWLBXXBQUDJC-JZXCFEAYSA-N
MW3048.68 g/mol
LogP34.78
Rot. Bonds33

About 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 159771940) has the molecular formula C124H135F9Ir4N16O8S4-4 and a molecular weight of 3048.68 g/mol. Its IUPAC name is 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

Compound Name3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
PubChem CID159771940
Molecular FormulaC124H135F9Ir4N16O8S4-4
Molecular Weight3048.68 g/mol
Exact Mass3049.81
IUPAC Name3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCCC(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.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(C)c(-c3[c-]c4ccccc4s3)nnc2nc1C(F)(F)F.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.4C13H24O2.4Ir/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14;1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16;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;1-8-9(2)22-15-14(21-8)13(23-24-16(15)17(18,19)20)12-7-10-5-3-4-6-11(10)25-12;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h1-8H;2-9H,1H3;2*3-6H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;/i;1D3;;;;;;;;;;
InChIKeyNBDWLBXXBQUDJC-JZXCFEAYSA-N
XLogP34.78
TPSA355.44 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms165
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003048.68
LogP ≤ 534.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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'}

Analyze 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-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)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 159771940) is 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-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)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-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)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-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.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(C)c(-c3[c-]c4ccccc4s3)nnc2nc1C(F)(F)F.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The InChIKey is NBDWLBXXBQUDJC-JZXCFEAYSA-N. The full InChI is InChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.4C13H24O2.4Ir/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14;1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16;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;1-8-9(2)22-15-14(21-8)13(23-24-16(15)17(18,19)20)12-7-10-5-3-4-6-11(10)25-12;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h1-8H;2-9H,1H3;2*3-6H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;/i;1D3;;;;;;;;;;.
What are the key properties of 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3048.68 g/mol, XLogP of 34.78, 33 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 159771940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).