tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C122H96F3Ir4N13O2-6 — CID 157283311

About tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 157283311) has the molecular formula C122H96F3Ir4N13O2-6 and a molecular weight of 2602.06 g/mol. Its IUPAC name is tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 157283311
• Molecular Formula: C122H96F3Ir4N13O2-6
• Molecular Weight: 2602.06 g/mol
• Exact Mass: 2603.63
• IUPAC Name: tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/4C23H15N2.C11H8N.C11H24O2.C8H4F3N4.4Ir/c4*1-15-7-6-8-16(13-15)21-14-24-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)23(22)25-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;/h4*2-10,12-14H,1H3;1-6,8-9H;8-9,12-13H,7H2,1-6H3;1-4H;;;;/q5*-1;;-1
• InChIKey: BFDMDQYUAWAWTP-UHFFFAOYSA-N
• XLogP: 29.09
• TPSA: 209.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2602.06
LogP ≤ 5	29.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 157283311) is tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is BFDMDQYUAWAWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H15N2.C11H8N.C11H24O2.C8H4F3N4.4Ir/c4*1-15-7-6-8-16(13-15)21-14-24-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)23(22)25-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;/h4*2-10,12-14H,1H3;1-6,8-9H;8-9,12-13H,7H2,1-6H3;1-4H;;;;/q5*-1;;-1;;;;.

What are the key properties of tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2602.06 g/mol, XLogP of 29.09, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 157283311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).