1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione

C145H113F11Ir5N7O2-5 — CID 158939314

IUPAC1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CCCCc1c[c-]c(-c2ncc(C(F)(F)F)c3ccccc23)cc1-c1ccc(Cc2cccc(-n3c4ccccc4c4ccccc43)c2)cc1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)c1.CCCc1ccc(-c2cc(-c3ncc(F)c4cc(F)ccc34)[c-]cc2F)cc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C45H34F3N2.C26H21F3N.C25H22N.C24H17F3N.C20H11F2N2.C5H8O2.5Ir/c1-2-3-12-32-24-25-34(44-39-17-5-4-14-36(39)41(29-49-44)45(46,47)48)28-40(32)33-22-20-30(21-23-33)26-31-11-10-13-35(27-31)50-42-18-8-6-15-37(42)38-16-7-9-19-43(38)50;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26(27,28)29)25-22-11-5-4-9-19(22)14-15-30-25;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-2-3-15-4-6-16(7-5-15)20-12-17(8-11-22(20)26)24-19-10-9-18(25)13-21(19)23(27)14-28-24;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;1-4(6)3-5(2)7;;;;;/h4-11,13-24,27-29H,2-3,12,26H2,1H3;4-6,8-11,13-17H,2-3,7H2,1H3;4-8,10-17H,1-3H3;4-7,9-14H,2-3H2,1H3;1-7,9-12H;3H2,1-2H3;;;;;/q5*-1;;;;;;
InChIKeyIREKWVDKCSZAJH-UHFFFAOYSA-N
MW3155.61 g/mol
LogP39.14
Rot. Bonds23

About 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione

1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione (PubChem CID 158939314) has the molecular formula C145H113F11Ir5N7O2-5 and a molecular weight of 3155.61 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione
PubChem CID158939314
Molecular FormulaC145H113F11Ir5N7O2-5
Molecular Weight3155.61 g/mol
Exact Mass3157.70
IUPAC Name1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CCCCc1c[c-]c(-c2ncc(C(F)(F)F)c3ccccc23)cc1-c1ccc(Cc2cccc(-n3c4ccccc4c4ccccc43)c2)cc1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)c1.CCCc1ccc(-c2cc(-c3ncc(F)c4cc(F)ccc34)[c-]cc2F)cc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C45H34F3N2.C26H21F3N.C25H22N.C24H17F3N.C20H11F2N2.C5H8O2.5Ir/c1-2-3-12-32-24-25-34(44-39-17-5-4-14-36(39)41(29-49-44)45(46,47)48)28-40(32)33-22-20-30(21-23-33)26-31-11-10-13-35(27-31)50-42-18-8-6-15-37(42)38-16-7-9-19-43(38)50;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26(27,28)29)25-22-11-5-4-9-19(22)14-15-30-25;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-2-3-15-4-6-16(7-5-15)20-12-17(8-11-22(20)26)24-19-10-9-18(25)13-21(19)23(27)14-28-24;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;1-4(6)3-5(2)7;;;;;/h4-11,13-24,27-29H,2-3,12,26H2,1H3;4-6,8-11,13-17H,2-3,7H2,1H3;4-8,10-17H,1-3H3;4-7,9-14H,2-3H2,1H3;1-7,9-12H;3H2,1-2H3;;;;;/q5*-1;;;;;;
InChIKeyIREKWVDKCSZAJH-UHFFFAOYSA-N
XLogP39.14
TPSA116.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003155.61
LogP ≤ 539.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione?
The IUPAC name of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione (CID 158939314) is 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione is CC(=O)CC(C)=O.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CCCCc1c[c-]c(-c2ncc(C(F)(F)F)c3ccccc23)cc1-c1ccc(Cc2cccc(-n3c4ccccc4c4ccccc43)c2)cc1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)c1.CCCc1ccc(-c2cc(-c3ncc(F)c4cc(F)ccc34)[c-]cc2F)cc1.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione?
The InChIKey is IREKWVDKCSZAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34F3N2.C26H21F3N.C25H22N.C24H17F3N.C20H11F2N2.C5H8O2.5Ir/c1-2-3-12-32-24-25-34(44-39-17-5-4-14-36(39)41(29-49-44)45(46,47)48)28-40(32)33-22-20-30(21-23-33)26-31-11-10-13-35(27-31)50-42-18-8-6-15-37(42)38-16-7-9-19-43(38)50;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26(27,28)29)25-22-11-5-4-9-19(22)14-15-30-25;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-2-3-15-4-6-16(7-5-15)20-12-17(8-11-22(20)26)24-19-10-9-18(25)13-21(19)23(27)14-28-24;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;1-4(6)3-5(2)7;;;;;/h4-11,13-24,27-29H,2-3,12,26H2,1H3;4-6,8-11,13-17H,2-3,7H2,1H3;4-8,10-17H,1-3H3;4-7,9-14H,2-3H2,1H3;1-7,9-12H;3H2,1-2H3;;;;;/q5*-1;;;;;;.
What are the key properties of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione?
1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione has a molecular weight of 3155.61 g/mol, XLogP of 39.14, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[[4-[2-butyl-5-[4-(trifluoromethyl)isoquinolin-1-yl]benzene-4-id-1-yl]phenyl]methyl]phenyl]carbazole;4,6-difluoro-1-[4-fluoro-3-(4-propylphenyl)benzene-6-id-1-yl]isoquinoline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentakis(iridium);pentane-2,4-dione is sourced from PubChem (CID 158939314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).