S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride

C94H100Cl2Ir2N8O7S3-6 — CID 160962189

About S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride

S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride (PubChem CID 160962189) has the molecular formula C94H100Cl2Ir2N8O7S3-6 and a molecular weight of 2005.42 g/mol. Its IUPAC name is S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride.

Molecular Properties

• Compound Name: S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride
• PubChem CID: 160962189
• Molecular Formula: C94H100Cl2Ir2N8O7S3-6
• Molecular Weight: 2005.42 g/mol
• Exact Mass: 2004.55
• IUPAC Name: S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride
• SMILES: C=CCCCCOc1ccnc(-c2cc(OCCCCC=C)ccn2)c1.CC(=O)S.CC(=O)SCCCCCCOc1ccnc(-c2cc(OCCCCCCSC(C)=O)ccn2)c1.[Cl-].[Cl-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C26H36N2O4S2.C22H28N2O2.4C11H8N.C2H4OS.2ClH.2Ir/c1-21(29)33-17-9-5-3-7-15-31-23-11-13-27-25(19-23)26-20-24(12-14-28-26)32-16-8-4-6-10-18-34-22(2)30;1-3-5-7-9-15-25-19-11-13-23-21(17-19)22-18-20(12-14-24-22)26-16-10-8-6-4-2;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2(3)4;;;;/h11-14,19-20H,3-10,15-18H2,1-2H3;3-4,11-14,17-18H,1-2,5-10,15-16H2;4*1-6,8-9H;1H3,(H,3,4);2*1H;;/q;;4*-1;;;;;/p-2
• InChIKey: NRGULFKJHOJTKJ-UHFFFAOYSA-L
• XLogP: 16.86
• TPSA: 191.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.42
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride?

The IUPAC name of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride (CID 160962189) is S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride.

What is the SMILES notation for S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride?

The canonical SMILES for S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride is C=CCCCCOc1ccnc(-c2cc(OCCCCC=C)ccn2)c1.CC(=O)S.CC(=O)SCCCCCCOc1ccnc(-c2cc(OCCCCCCSC(C)=O)ccn2)c1.[Cl-].[Cl-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride?

The InChIKey is NRGULFKJHOJTKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H36N2O4S2.C22H28N2O2.4C11H8N.C2H4OS.2ClH.2Ir/c1-21(29)33-17-9-5-3-7-15-31-23-11-13-27-25(19-23)26-20-24(12-14-28-26)32-16-8-4-6-10-18-34-22(2)30;1-3-5-7-9-15-25-19-11-13-23-21(17-19)22-18-20(12-14-24-22)26-16-10-8-6-4-2;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2(3)4;;;;/h11-14,19-20H,3-10,15-18H2,1-2H3;3-4,11-14,17-18H,1-2,5-10,15-16H2;4*1-6,8-9H;1H3,(H,3,4);2*1H;;/q;;4*-1;;;;;/p-2.

What are the key properties of S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride?

S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride has a molecular weight of 2005.42 g/mol, XLogP of 16.86, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;bis(iridium);tetrakis(2-phenylpyridine);dichloride is sourced from PubChem (CID 160962189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).