2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C32H35IrN4O2S- — CID 156629440

About 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629440) has the molecular formula C32H35IrN4O2S- and a molecular weight of 734.96 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 156629440
• Molecular Formula: C32H35IrN4O2S-
• Molecular Weight: 734.96 g/mol
• Exact Mass: 735.23
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1nc(-c2[c-]c3ccccc3s2)nc2nc3ccccc3nc12.[Ir]
• InChI: InChI=1S/C19H11N4S.C13H24O2.Ir/c1-11-17-19(22-14-8-4-3-7-13(14)21-17)23-18(20-11)16-10-12-6-2-5-9-15(12)24-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-9H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3
• InChIKey: GLSIPJKWXPVOSH-BUJHVGHTSA-N
• XLogP: 8.43
• TPSA: 88.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.96
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629440) is 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1nc(-c2[c-]c3ccccc3s2)nc2nc3ccccc3nc12.[Ir].

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is GLSIPJKWXPVOSH-BUJHVGHTSA-N. The full InChI is InChI=1S/C19H11N4S.C13H24O2.Ir/c1-11-17-19(22-14-8-4-3-7-13(14)21-17)23-18(20-11)16-10-12-6-2-5-9-15(12)24-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-9H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 734.96 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).