1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C131H121EuF3IrN9O2PtS- — CID 157420155

About 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 157420155) has the molecular formula C131H121EuF3IrN9O2PtS- and a molecular weight of 2481.79 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
• PubChem CID: 157420155
• Molecular Formula: C131H121EuF3IrN9O2PtS-
• Molecular Weight: 2481.79 g/mol
• Exact Mass: 2481.78
• IUPAC Name: 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
• SMILES: CC(C)(C)c1ccc(-c2cc[c-]c(-c3c4ccccc4cc[n+]3-c3[c-]c(-c4nc(-c5ccc(-c6ccc(C(C)(C)C)cc6)cc5-c5nccc6ccccc56)cc5ccccc45)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)cc1.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].[Ir].[Pt+2].c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C75H64N3.C36H44N4.C12H8N2.C8H5F3O2S.Eu.Ir.Pt/c1-73(2,3)60-32-25-49(26-33-60)54-20-16-21-57(43-54)72-66-24-15-11-18-53(66)40-42-78(72)63-45-58(51-29-36-62(37-30-51)75(7,8)9)44-59(46-63)70-65-23-14-12-19-56(65)48-69(77-70)67-38-31-55(50-27-34-61(35-28-50)74(4,5)6)47-68(67)71-64-22-13-10-17-52(64)39-41-76-71;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h10-20,22-45,47-48H,1-9H3;17-20H,9-16H2,1-8H3;1-8H;1-4,13H;;;/q-1;-2;;;;;+2/b;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
• InChIKey: RSEWTQVHMIBURJ-WNBRTZHBSA-N
• XLogP: 34.37
• TPSA: 146.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2481.79
LogP ≤ 5	34.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The IUPAC name of 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 157420155) is 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The canonical SMILES for 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is CC(C)(C)c1ccc(-c2cc[c-]c(-c3c4ccccc4cc[n+]3-c3[c-]c(-c4nc(-c5ccc(-c6ccc(C(C)(C)C)cc6)cc5-c5nccc6ccccc56)cc5ccccc45)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)cc1.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].[Ir].[Pt+2].c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The InChIKey is RSEWTQVHMIBURJ-WNBRTZHBSA-N. The full InChI is InChI=1S/C75H64N3.C36H44N4.C12H8N2.C8H5F3O2S.Eu.Ir.Pt/c1-73(2,3)60-32-25-49(26-33-60)54-20-16-21-57(43-54)72-66-24-15-11-18-53(66)40-42-78(72)63-45-58(51-29-36-62(37-30-51)75(7,8)9)44-59(46-63)70-65-23-14-12-19-56(65)48-69(77-70)67-38-31-55(50-27-34-61(35-28-50)74(4,5)6)47-68(67)71-64-22-13-10-17-52(64)39-41-76-71;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h10-20,22-45,47-48H,1-9H3;17-20H,9-16H2,1-8H3;1-8H;1-4,13H;;;/q-1;-2;;;;;+2/b;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;.

What are the key properties of 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 2481.79 g/mol, XLogP of 34.37, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 157420155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).