4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)

C146H168F3Ir5N20O10S5-5 — CID 159862404

About 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) (PubChem CID 159862404) has the molecular formula C146H168F3Ir5N20O10S5-5 and a molecular weight of 3545.52 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium).

Molecular Properties

• Compound Name: 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)
• PubChem CID: 159862404
• Molecular Formula: C146H168F3Ir5N20O10S5-5
• Molecular Weight: 3545.52 g/mol
• Exact Mass: 3547.02
• IUPAC Name: 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2ncnc(-c3[c-]c4ccccc4s3)c2nc1C.Fc1nc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc2n1.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc(C)c(C)nc12.[2H]c1nc(-c2[c-]c3ccccc3s2)c2nc(C)c(C)nc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ncnc3nc4ccccc4nc23)sc2ccccc12
• InChI: InChI=1S/C18H9N4S.C17H13N4S.2C16H11N4S.C14H4F3N4S.5C13H24O2.5Ir/c1-4-8-14-11(5-1)9-15(23-14)16-17-18(20-10-19-16)22-13-7-3-2-6-12(13)21-17;1-9-10(2)19-17-15(18-9)11(3)20-21-16(17)14-8-12-6-4-5-7-13(12)22-14;2*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;15-11-12(16)20-13-10(18-11)9(19-14(17)21-13)8-5-6-3-1-2-4-7(6)22-8;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h1-8,10H;4-7H,1-3H3;2*3-6,8H,1-2H3;1-4H;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;/i;3D3;8D
• InChIKey: HIRRIEVBIOBPDN-NOFNSTQJSA-N
• XLogP: 38.57
• TPSA: 444.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 41
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3545.52
LogP ≤ 5	38.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

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)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?

The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) (CID 159862404) is 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium).

What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?

The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;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.Cc1nc2ncnc(-c3[c-]c4ccccc4s3)c2nc1C.Fc1nc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc2n1.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc(C)c(C)nc12.[2H]c1nc(-c2[c-]c3ccccc3s2)c2nc(C)c(C)nc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ncnc3nc4ccccc4nc23)sc2ccccc12.

What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?

The InChIKey is HIRRIEVBIOBPDN-NOFNSTQJSA-N. The full InChI is InChI=1S/C18H9N4S.C17H13N4S.2C16H11N4S.C14H4F3N4S.5C13H24O2.5Ir/c1-4-8-14-11(5-1)9-15(23-14)16-17-18(20-10-19-16)22-13-7-3-2-6-12(13)21-17;1-9-10(2)19-17-15(18-9)11(3)20-21-16(17)14-8-12-6-4-5-7-13(12)22-14;2*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;15-11-12(16)20-13-10(18-11)9(19-14(17)21-13)8-5-6-3-1-2-4-7(6)22-8;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h1-8,10H;4-7H,1-3H3;2*3-6,8H,1-2H3;1-4H;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;/i;3D3;8D;;;;;;;;;;;;.

What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium)?

4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) has a molecular weight of 3545.52 g/mol, XLogP of 38.57, 41 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;4-(3H-1-benzothiophen-3-id-2-yl)-2-deuterio-6,7-dimethylpteridine;4-(3H-1-benzothiophen-3-id-2-yl)-6,7-dimethylpteridine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trideuteriomethyl)pyrazino[2,3-d]pyridazine;4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium) is sourced from PubChem (CID 159862404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).