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

C176H153EuF3Ir2N12O2PtS — CID 158011020

IUPACtris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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].[Ir+3].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C36H44N4.3C25H22N.3C15H10N.C12H8N2.C8H5F3O2S.Eu.2Ir.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;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-7,9-11H;1-8H;1-4,13H;;;;/q-2;6*-1;;;;2*+3;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;
InChIKeyZHIPRKMGNFADPF-WSZPVVFGSA-N
MW3288.78 g/mol
LogP46.10
Rot. Bonds19

About tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 158011020) has the molecular formula C176H153EuF3Ir2N12O2PtS and a molecular weight of 3288.78 g/mol. Its IUPAC name is tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
PubChem CID158011020
Molecular FormulaC176H153EuF3Ir2N12O2PtS
Molecular Weight3288.78 g/mol
Exact Mass3289.00
IUPAC Nametris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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].[Ir+3].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C36H44N4.3C25H22N.3C15H10N.C12H8N2.C8H5F3O2S.Eu.2Ir.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;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-7,9-11H;1-8H;1-4,13H;;;;/q-2;6*-1;;;;2*+3;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;
InChIKeyZHIPRKMGNFADPF-WSZPVVFGSA-N
XLogP46.10
TPSA194.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003288.78
LogP ≤ 546.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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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Related Compounds

europium(3+);2-pyridin-2-yl-1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
CID 139176362
europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-enylidene]oxidanium
CID 58660899
europium;1,10-phenanthroline;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 136052769
europium;1,10-phenanthroline;tris((Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)
CID 136104109
4,7-diphenyl-1,10-phenanthroline;europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 136149247
Europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 154406697
Cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)
CID 157221828
10H-benzo[h]quinolin-10-ide;dysprosium;europium;4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(1,10-phenanthroline);terbium;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 157253916
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
2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 157757032
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;4-hydroxypent-3-en-2-one;pentakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(4-octylbenzene-6-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylpyridine;platinum(2+);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 157802332
10H-benzo[h]quinolin-10-ide;dysprosium;europium;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;bis(1,10-phenanthroline);1-phenylisoquinoline;terbium;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 158052159

Frequently Asked Questions

What is the IUPAC name of tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 158011020) is tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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].[Ir+3].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is ZHIPRKMGNFADPF-WSZPVVFGSA-N. The full InChI is InChI=1S/C36H44N4.3C25H22N.3C15H10N.C12H8N2.C8H5F3O2S.Eu.2Ir.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;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-7,9-11H;1-8H;1-4,13H;;;;/q-2;6*-1;;;;2*+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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 3288.78 g/mol, XLogP of 46.10, 19 rotatable bonds, 1 hydrogen bond donors, and 13 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;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 158011020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).