2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)

C119H92Ir3N7O2-2 — CID 159815882

About 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)

2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine) (PubChem CID 159815882) has the molecular formula C119H92Ir3N7O2-2 and a molecular weight of 2228.74 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)
• PubChem CID: 159815882
• Molecular Formula: C119H92Ir3N7O2-2
• Molecular Weight: 2228.74 g/mol
• Exact Mass: 2229.62
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)
• SMILES: CC(=O)C=C(C)O.Cc1ccnc(C2C=CC=C[CH-]2)c1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccc2)c2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1
• InChI: InChI=1S/C58H40N2.C12H12N.4C11H8N.C5H8O2.3Ir/c1-5-21-47(22-6-1)59(48-23-7-2-8-24-48)51-33-35-53-55(39-51)57(45-31-29-41-17-13-15-19-43(41)37-45)54-36-34-52(60(49-25-9-3-10-26-49)50-27-11-4-12-28-50)40-56(54)58(53)46-32-30-42-18-14-16-20-44(42)38-46;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-40H;2-9,11H,1H3;4*1-6,8-9H;3,6H,1-2H3;;;/q;5*-1;;;;+3
• InChIKey: ZADXGTHSBVJOCC-UHFFFAOYSA-N
• XLogP: 30.60
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2228.74
LogP ≤ 5	30.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine) (CID 159815882) is 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine).

What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)?

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine) is CC(=O)C=C(C)O.Cc1ccnc(C2C=CC=C[CH-]2)c1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccc2)c2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1.

What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)?

The InChIKey is ZADXGTHSBVJOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2.C12H12N.4C11H8N.C5H8O2.3Ir/c1-5-21-47(22-6-1)59(48-23-7-2-8-24-48)51-33-35-53-55(39-51)57(45-31-29-41-17-13-15-19-43(41)37-45)54-36-34-52(60(49-25-9-3-10-26-49)50-27-11-4-12-28-50)40-56(54)58(53)46-32-30-42-18-14-16-20-44(42)38-46;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-40H;2-9,11H,1H3;4*1-6,8-9H;3,6H,1-2H3;;;/q;5*-1;;;;+3.

What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine)?

2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine) has a molecular weight of 2228.74 g/mol, XLogP of 30.60, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-4-methylpyridine;9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);tetrakis(2-phenylpyridine) is sourced from PubChem (CID 159815882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).