1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one

C95H73DyF3Ir4N6O4-4 — CID 157243831

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.O=C(C=C(O)c1ccccc1)C(F)(F)F.[Dy].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C19H12N.C19H18N.2C15H10N.C12H8N2.C10H7F3O2.C5H8O2.Dy.4Ir/c1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;/h1-9,11-13H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-11H;1-8H;1-6,14H;3,6H,1-2H3;;;;;/q4*-1;;;;;;;;
InChIKeyOLYLJTFZIAEFEV-UHFFFAOYSA-N
MW2351.03 g/mol
LogP23.79
Rot. Bonds7

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 157243831) has the molecular formula C95H73DyF3Ir4N6O4-4 and a molecular weight of 2351.03 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID157243831
Molecular FormulaC95H73DyF3Ir4N6O4-4
Molecular Weight2351.03 g/mol
Exact Mass2354.35
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.O=C(C=C(O)c1ccccc1)C(F)(F)F.[Dy].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C19H12N.C19H18N.2C15H10N.C12H8N2.C10H7F3O2.C5H8O2.Dy.4Ir/c1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;/h1-9,11-13H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-11H;1-8H;1-6,14H;3,6H,1-2H3;;;;;/q4*-1;;;;;;;;
InChIKeyOLYLJTFZIAEFEV-UHFFFAOYSA-N
XLogP23.79
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002351.03
LogP ≤ 523.79
H-Bond Donors ≤ 52
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'}

Analyze 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one (CID 157243831) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one is CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.O=C(C=C(O)c1ccccc1)C(F)(F)F.[Dy].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is OLYLJTFZIAEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C19H18N.2C15H10N.C12H8N2.C10H7F3O2.C5H8O2.Dy.4Ir/c1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;/h1-9,11-13H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-11H;1-8H;1-6,14H;3,6H,1-2H3;;;;;/q4*-1;;;;;;;;.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 2351.03 g/mol, XLogP of 23.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 157243831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).