tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)

C99H83ClIr3N7O7S4-4 — CID 160642079

About tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)

tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine) (PubChem CID 160642079) has the molecular formula C99H83ClIr3N7O7S4-4 and a molecular weight of 2223.17 g/mol. Its IUPAC name is tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)
• PubChem CID: 160642079
• Molecular Formula: C99H83ClIr3N7O7S4-4
• Molecular Weight: 2223.17 g/mol
• Exact Mass: 2223.38
• IUPAC Name: tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)OCCOC(=O)C=C(C)O.C=Cc1ccncc1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cl[Ir+2].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/4C14H10NS.2C11H8N.C10H14O5.C7H7N.C4H6O2.ClH.3Ir/c4*1-10-6-7-15-12(8-10)14-9-11-4-2-3-5-13(11)16-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-2-7-3-5-8-6-4-7;1-3(2)4(5)6;;;;/h4*2-8H,1H3;2*1-6,8-9H;6,11H,1,4-5H2,2-3H3;2-6H,1H2;1H2,2H3,(H,5,6);1H;;;/q6*-1;;;;;;;+3/p-1
• InChIKey: HBPQQJHBRUJYRB-UHFFFAOYSA-M
• XLogP: 25.55
• TPSA: 200.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2223.17
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)?

The IUPAC name of tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine) (CID 160642079) is tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine).

What is the SMILES notation for tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)?

The canonical SMILES for tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine) is C=C(C)C(=O)O.C=C(C)C(=O)OCCOC(=O)C=C(C)O.C=Cc1ccncc1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cc1ccnc(-c2[c-]c3ccccc3s2)c1.Cl[Ir+2].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)?

The InChIKey is HBPQQJHBRUJYRB-UHFFFAOYSA-M. The full InChI is InChI=1S/4C14H10NS.2C11H8N.C10H14O5.C7H7N.C4H6O2.ClH.3Ir/c4*1-10-6-7-15-12(8-10)14-9-11-4-2-3-5-13(11)16-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-2-7-3-5-8-6-4-7;1-3(2)4(5)6;;;;/h4*2-8H,1H3;2*1-6,8-9H;6,11H,1,4-5H2,2-3H3;2-6H,1H2;1H2,2H3,(H,5,6);1H;;;/q6*-1;;;;;;;+3/p-1.

What are the key properties of tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine)?

tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine) has a molecular weight of 2223.17 g/mol, XLogP of 25.55, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)-4-methylpyridine);chloroiridium(2+);4-ethenylpyridine;bis(iridium);2-methylprop-2-enoic acid;2-(2-methylprop-2-enoyloxy)ethyl 3-hydroxybut-2-enoate;bis(2-phenylpyridine) is sourced from PubChem (CID 160642079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).