2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)

C91H91F3Ir4N4-4 — CID 158719356

IUPAC2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)
SMILESCCC(C)c1ccc(-c2cc[c-]c(-c3ccc(C)cn3)c2)cc1.CCCCCCc1cccc(-c2cc[c-]c(-c3ccc(C)cn3)c2)c1.CCCCc1ccc(-c2[c-]ccc(-c3cccc(C)c3)c2)nc1.CCCCc1ccc(-c2cc(-c3ccc(C)cn3)[c-]cc2C(F)(F)F)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C24H26N.C23H21F3N.2C22H22N.4Ir/c1-3-4-5-6-9-20-10-7-11-21(16-20)22-12-8-13-23(17-22)24-15-14-19(2)18-25-24;1-3-4-5-17-7-9-18(10-8-17)20-14-19(11-12-21(20)23(24,25)26)22-13-6-16(2)15-27-22;1-4-17(3)18-9-11-19(12-10-18)20-6-5-7-21(14-20)22-13-8-16(2)15-23-22;1-3-4-8-18-12-13-22(23-16-18)21-11-6-10-20(15-21)19-9-5-7-17(2)14-19;;;;/h7-8,10-12,14-18H,3-6,9H2,1-2H3;6-10,12-15H,3-5H2,1-2H3;5-6,8-15,17H,4H2,1-3H3;5-7,9-10,12-16H,3-4,8H2,1-2H3;;;;/q4*-1;;;;
InChIKeyBTUAGTMSJQDODJ-UHFFFAOYSA-N
MW2066.62 g/mol
LogP25.43
Rot. Bonds21

About 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)

2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium) (PubChem CID 158719356) has the molecular formula C91H91F3Ir4N4-4 and a molecular weight of 2066.62 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium).

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)
PubChem CID158719356
Molecular FormulaC91H91F3Ir4N4-4
Molecular Weight2066.62 g/mol
Exact Mass2068.57
IUPAC Name2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)
SMILESCCC(C)c1ccc(-c2cc[c-]c(-c3ccc(C)cn3)c2)cc1.CCCCCCc1cccc(-c2cc[c-]c(-c3ccc(C)cn3)c2)c1.CCCCc1ccc(-c2[c-]ccc(-c3cccc(C)c3)c2)nc1.CCCCc1ccc(-c2cc(-c3ccc(C)cn3)[c-]cc2C(F)(F)F)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C24H26N.C23H21F3N.2C22H22N.4Ir/c1-3-4-5-6-9-20-10-7-11-21(16-20)22-12-8-13-23(17-22)24-15-14-19(2)18-25-24;1-3-4-5-17-7-9-18(10-8-17)20-14-19(11-12-21(20)23(24,25)26)22-13-6-16(2)15-27-22;1-4-17(3)18-9-11-19(12-10-18)20-6-5-7-21(14-20)22-13-8-16(2)15-23-22;1-3-4-8-18-12-13-22(23-16-18)21-11-6-10-20(15-21)19-9-5-7-17(2)14-19;;;;/h7-8,10-12,14-18H,3-6,9H2,1-2H3;6-10,12-15H,3-5H2,1-2H3;5-6,8-15,17H,4H2,1-3H3;5-7,9-10,12-16H,3-4,8H2,1-2H3;;;;/q4*-1;;;;
InChIKeyBTUAGTMSJQDODJ-UHFFFAOYSA-N
XLogP25.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002066.62
LogP ≤ 525.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)?
The IUPAC name of 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium) (CID 158719356) is 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium).
What is the SMILES notation for 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)?
The canonical SMILES for 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium) is CCC(C)c1ccc(-c2cc[c-]c(-c3ccc(C)cn3)c2)cc1.CCCCCCc1cccc(-c2cc[c-]c(-c3ccc(C)cn3)c2)c1.CCCCc1ccc(-c2[c-]ccc(-c3cccc(C)c3)c2)nc1.CCCCc1ccc(-c2cc(-c3ccc(C)cn3)[c-]cc2C(F)(F)F)cc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)?
The InChIKey is BTUAGTMSJQDODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N.C23H21F3N.2C22H22N.4Ir/c1-3-4-5-6-9-20-10-7-11-21(16-20)22-12-8-13-23(17-22)24-15-14-19(2)18-25-24;1-3-4-5-17-7-9-18(10-8-17)20-14-19(11-12-21(20)23(24,25)26)22-13-6-16(2)15-27-22;1-4-17(3)18-9-11-19(12-10-18)20-6-5-7-21(14-20)22-13-8-16(2)15-23-22;1-3-4-8-18-12-13-22(23-16-18)21-11-6-10-20(15-21)19-9-5-7-17(2)14-19;;;;/h7-8,10-12,14-18H,3-6,9H2,1-2H3;6-10,12-15H,3-5H2,1-2H3;5-6,8-15,17H,4H2,1-3H3;5-7,9-10,12-16H,3-4,8H2,1-2H3;;;;/q4*-1;;;;.
What are the key properties of 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium)?
2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium) has a molecular weight of 2066.62 g/mol, XLogP of 25.43, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;5-butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;tetrakis(iridium) is sourced from PubChem (CID 158719356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).