2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione

C138H116F11Ir5N8O4-5 — CID 158583832

IUPAC2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CCCCc1cccc(-c2cc(-c3ccc(C)cn3)[c-]cc2C(F)(F)F)c1.CCCCc1cccc(-c2cc(-c3ccc(C)cn3)[c-]cc2F)c1.Cc1ccc(-c2[c-]cc(C(F)(F)F)c(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c2)nc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C37H24F3N2.C23H21F3N.C22H21FN.2C20H11F2N2.C11H20O2.C5H8O2.5Ir/c1-24-16-19-34(41-23-24)28-17-18-33(37(38,39)40)32(22-28)27-10-6-8-25(20-27)26-9-7-11-29(21-26)42-35-14-4-2-12-30(35)31-13-3-5-15-36(31)42;1-3-4-6-17-7-5-8-18(13-17)20-14-19(10-11-21(20)23(24,25)26)22-12-9-16(2)15-27-22;1-3-4-6-17-7-5-8-18(13-17)20-14-19(10-11-21(20)23)22-12-9-16(2)15-24-22;2*21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;;/h2-16,18-23H,1H3;5,7-9,11-15H,3-4,6H2,1-2H3;5,7-9,11-15H,3-4,6H2,1-2H3;2*1-7,9-12H;7H2,1-6H3;3H2,1-2H3;;;;;/q5*-1;;;;;;;
InChIKeyWDGWJUYZDQIMQD-UHFFFAOYSA-N
MW3120.56 g/mol
LogP36.43
Rot. Bonds22

About 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione

2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 158583832) has the molecular formula C138H116F11Ir5N8O4-5 and a molecular weight of 3120.56 g/mol. Its IUPAC name is 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID158583832
Molecular FormulaC138H116F11Ir5N8O4-5
Molecular Weight3120.56 g/mol
Exact Mass3122.71
IUPAC Name2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CCCCc1cccc(-c2cc(-c3ccc(C)cn3)[c-]cc2C(F)(F)F)c1.CCCCc1cccc(-c2cc(-c3ccc(C)cn3)[c-]cc2F)c1.Cc1ccc(-c2[c-]cc(C(F)(F)F)c(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c2)nc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C37H24F3N2.C23H21F3N.C22H21FN.2C20H11F2N2.C11H20O2.C5H8O2.5Ir/c1-24-16-19-34(41-23-24)28-17-18-33(37(38,39)40)32(22-28)27-10-6-8-25(20-27)26-9-7-11-29(21-26)42-35-14-4-2-12-30(35)31-13-3-5-15-36(31)42;1-3-4-6-17-7-5-8-18(13-17)20-14-19(10-11-21(20)23(24,25)26)22-12-9-16(2)15-27-22;1-3-4-6-17-7-5-8-18(13-17)20-14-19(10-11-21(20)23)22-12-9-16(2)15-24-22;2*21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;;/h2-16,18-23H,1H3;5,7-9,11-15H,3-4,6H2,1-2H3;5,7-9,11-15H,3-4,6H2,1-2H3;2*1-7,9-12H;7H2,1-6H3;3H2,1-2H3;;;;;/q5*-1;;;;;;;
InChIKeyWDGWJUYZDQIMQD-UHFFFAOYSA-N
XLogP36.43
TPSA163.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003120.56
LogP ≤ 536.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione (CID 158583832) is 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione is CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CCCCc1cccc(-c2cc(-c3ccc(C)cn3)[c-]cc2C(F)(F)F)c1.CCCCc1cccc(-c2cc(-c3ccc(C)cn3)[c-]cc2F)c1.Cc1ccc(-c2[c-]cc(C(F)(F)F)c(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c2)nc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is WDGWJUYZDQIMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F3N2.C23H21F3N.C22H21FN.2C20H11F2N2.C11H20O2.C5H8O2.5Ir/c1-24-16-19-34(41-23-24)28-17-18-33(37(38,39)40)32(22-28)27-10-6-8-25(20-27)26-9-7-11-29(21-26)42-35-14-4-2-12-30(35)31-13-3-5-15-36(31)42;1-3-4-6-17-7-5-8-18(13-17)20-14-19(10-11-21(20)23(24,25)26)22-12-9-16(2)15-27-22;1-3-4-6-17-7-5-8-18(13-17)20-14-19(10-11-21(20)23)22-12-9-16(2)15-24-22;2*21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;;/h2-16,18-23H,1H3;5,7-9,11-15H,3-4,6H2,1-2H3;5,7-9,11-15H,3-4,6H2,1-2H3;2*1-7,9-12H;7H2,1-6H3;3H2,1-2H3;;;;;/q5*-1;;;;;;;.
What are the key properties of 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 3120.56 g/mol, XLogP of 36.43, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 158583832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).