2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)

C109H89F11Ir4N4-4 — CID 157074500

About 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)

2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium) (PubChem CID 157074500) has the molecular formula C109H89F11Ir4N4-4 and a molecular weight of 2432.78 g/mol. Its IUPAC name is 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium).

Molecular Properties

• Compound Name: 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)
• PubChem CID: 157074500
• Molecular Formula: C109H89F11Ir4N4-4
• Molecular Weight: 2432.78 g/mol
• Exact Mass: 2434.55
• IUPAC Name: 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)
• SMILES: CCCCCCc1ccc(-c2cc(-c3nccc4c3c(F)cc3ccccc34)[c-]cc2C(F)(F)F)cc1.CCCCc1ccc(-c2cc(-c3ccc4ccccc4n3)[c-]cc2C(F)(F)F)cc1.CCCCc1ccc(-c2cc(-c3ccc4ccccc4n3)[c-]cc2F)cc1.CCCCc1ccc(-c2cc[c-]c(-c3ccc4cc(C(F)(F)F)ccc4n3)c2)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H26F4N.2C26H21F3N.C25H21FN.4Ir/c1-2-3-4-5-8-21-11-13-22(14-12-21)27-19-24(15-16-28(27)32(34,35)36)31-30-26(17-18-37-31)25-10-7-6-9-23(25)20-29(30)33;1-2-3-6-18-9-11-19(12-10-18)22-17-21(13-15-23(22)26(27,28)29)25-16-14-20-7-4-5-8-24(20)30-25;1-2-3-5-18-8-10-19(11-9-18)20-6-4-7-21(16-20)24-14-12-22-17-23(26(27,28)29)13-15-25(22)30-24;1-2-3-6-18-9-11-19(12-10-18)22-17-21(13-15-23(22)26)25-16-14-20-7-4-5-8-24(20)27-25;;;;/h6-7,9-14,16-20H,2-5,8H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;4,6,8-17H,2-3,5H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;;;;/q4*-1
• InChIKey: JHDBIWGDEVRUSO-UHFFFAOYSA-N
• XLogP: 32.10
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2432.78
LogP ≤ 5	32.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)?

The IUPAC name of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium) (CID 157074500) is 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium).

What is the SMILES notation for 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)?

The canonical SMILES for 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium) is CCCCCCc1ccc(-c2cc(-c3nccc4c3c(F)cc3ccccc34)[c-]cc2C(F)(F)F)cc1.CCCCc1ccc(-c2cc(-c3ccc4ccccc4n3)[c-]cc2C(F)(F)F)cc1.CCCCc1ccc(-c2cc(-c3ccc4ccccc4n3)[c-]cc2F)cc1.CCCCc1ccc(-c2cc[c-]c(-c3ccc4cc(C(F)(F)F)ccc4n3)c2)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)?

The InChIKey is JHDBIWGDEVRUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N.2C26H21F3N.C25H21FN.4Ir/c1-2-3-4-5-8-21-11-13-22(14-12-21)27-19-24(15-16-28(27)32(34,35)36)31-30-26(17-18-37-31)25-10-7-6-9-23(25)20-29(30)33;1-2-3-6-18-9-11-19(12-10-18)22-17-21(13-15-23(22)26(27,28)29)25-16-14-20-7-4-5-8-24(20)30-25;1-2-3-5-18-8-10-19(11-9-18)20-6-4-7-21(16-20)24-14-12-22-17-23(26(27,28)29)13-15-25(22)30-24;1-2-3-6-18-9-11-19(12-10-18)22-17-21(13-15-23(22)26)25-16-14-20-7-4-5-8-24(20)27-25;;;;/h6-7,9-14,16-20H,2-5,8H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;4,6,8-17H,2-3,5H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;;;;/q4*-1;;;;.

What are the key properties of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)?

2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium) has a molecular weight of 2432.78 g/mol, XLogP of 32.10, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium) is sourced from PubChem (CID 157074500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).