tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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

C131H123EuF3IrN9O2PtS — CID 160533499

IUPACtris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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
SMILESCC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)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+3].[Pt+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C36H44N4.3C25H22N.C12H8N2.C8H5F3O2S.Eu.Ir.Pt/c1-9-21-22(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;3*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;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h17-20H,9-16H2,1-8H3;3*4-8,10-17H,1-3H3;1-8H;1-4,13H;;;/q-2;3*-1;;;;+3;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;
InChIKeyULXCBWRZWADTEM-MSWUNTPFSA-N
MW2483.81 g/mol
LogP35.00
Rot. Bonds16

About tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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

tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 160533499) has the molecular formula C131H123EuF3IrN9O2PtS and a molecular weight of 2483.81 g/mol. Its IUPAC name is tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 Nametris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 CID160533499
Molecular FormulaC131H123EuF3IrN9O2PtS
Molecular Weight2483.81 g/mol
Exact Mass2483.80
IUPAC Nametris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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
SMILESCC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)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+3].[Pt+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C36H44N4.3C25H22N.C12H8N2.C8H5F3O2S.Eu.Ir.Pt/c1-9-21-22(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;3*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;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h17-20H,9-16H2,1-8H3;3*4-8,10-17H,1-3H3;1-8H;1-4,13H;;;/q-2;3*-1;;;;+3;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;
InChIKeyULXCBWRZWADTEM-MSWUNTPFSA-N
XLogP35.00
TPSA155.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002483.81
LogP ≤ 535.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 160533499) is tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)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+3].[Pt+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 ULXCBWRZWADTEM-MSWUNTPFSA-N. The full InChI is InChI=1S/C36H44N4.3C25H22N.C12H8N2.C8H5F3O2S.Eu.Ir.Pt/c1-9-21-22(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;3*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;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h17-20H,9-16H2,1-8H3;3*4-8,10-17H,1-3H3;1-8H;1-4,13H;;;/q-2;3*-1;;;;+3;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;.
What are the key properties of tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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?
tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 2483.81 g/mol, XLogP of 35.00, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);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 160533499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).