8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)

C152H166F11Ir5N20O10S5-5 — CID 161248767

IUPAC8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.C15H7F2N4S.5C13H24O2.5Ir/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;2*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;1-7-11-13(19-15(17)14(16)18-11)12(21-20-7)10-6-8-4-2-3-5-9(8)22-10;5*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;2-5H,1H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;/i;1D3;;;1D3;;;;;;;;;;
InChIKeyBNFYUQAAPPKPJJ-OXOOIGHTSA-N
MW3769.56 g/mol
LogP42.34
Rot. Bonds42

About 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)

8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) (PubChem CID 161248767) has the molecular formula C152H166F11Ir5N20O10S5-5 and a molecular weight of 3769.56 g/mol. Its IUPAC name is 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium).

Molecular Properties

Compound Name8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)
PubChem CID161248767
Molecular FormulaC152H166F11Ir5N20O10S5-5
Molecular Weight3769.56 g/mol
Exact Mass3771.01
IUPAC Name8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.C15H7F2N4S.5C13H24O2.5Ir/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;2*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;1-7-11-13(19-15(17)14(16)18-11)12(21-20-7)10-6-8-4-2-3-5-9(8)22-10;5*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;2-5H,1H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;/i;1D3;;;1D3;;;;;;;;;;
InChIKeyBNFYUQAAPPKPJJ-OXOOIGHTSA-N
XLogP42.34
TPSA444.30 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds42
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003769.56
LogP ≤ 542.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

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 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?
The IUPAC name of 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) (CID 161248767) is 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium).
What is the SMILES notation for 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?
The canonical SMILES for 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?
The InChIKey is BNFYUQAAPPKPJJ-OXOOIGHTSA-N. The full InChI is InChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.C15H7F2N4S.5C13H24O2.5Ir/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;2*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;1-7-11-13(19-15(17)14(16)18-11)12(21-20-7)10-6-8-4-2-3-5-9(8)22-10;5*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;2-5H,1H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;/i;1D3;;;1D3;;;;;;;;;;.
What are the key properties of 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?
8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) has a molecular weight of 3769.56 g/mol, XLogP of 42.34, 42 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3H-1-benzothiophen-3-id-2-yl)-2,3-difluoro-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;bis(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;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) is sourced from PubChem (CID 161248767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).