3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C108H97F9Ir4N6O2-6 — CID 161485814

IUPAC3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc3ccccc3cn2)cc1.FC(F)(F)c1c[c-]c(-c2cc3ccccc3cn2)cc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C19H18N.2C19H24N.C16H9F3N.2C15H10N.C5H2F6O2.4Ir/c1-19(2,3)17-10-8-14(9-11-17)18-12-15-6-4-5-7-16(15)13-20-18;2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;17-16(18,19)14-7-5-11(6-8-14)15-9-12-3-1-2-4-13(12)10-20-15;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4-8,10-13H,1-3H3;2*7,9-13H,1-6H3;1-5,7-10H;2*1-6,8-11H;1,12H;;;;/q6*-1;;;;;
InChIKeyWQYDFYZOFSRJJK-UHFFFAOYSA-N
MW2450.85 g/mol
LogP29.52
Rot. Bonds7

About 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 161485814) has the molecular formula C108H97F9Ir4N6O2-6 and a molecular weight of 2450.85 g/mol. Its IUPAC name is 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Name3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID161485814
Molecular FormulaC108H97F9Ir4N6O2-6
Molecular Weight2450.85 g/mol
Exact Mass2452.61
IUPAC Name3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc3ccccc3cn2)cc1.FC(F)(F)c1c[c-]c(-c2cc3ccccc3cn2)cc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C19H18N.2C19H24N.C16H9F3N.2C15H10N.C5H2F6O2.4Ir/c1-19(2,3)17-10-8-14(9-11-17)18-12-15-6-4-5-7-16(15)13-20-18;2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;17-16(18,19)14-7-5-11(6-8-14)15-9-12-3-1-2-4-13(12)10-20-15;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4-8,10-13H,1-3H3;2*7,9-13H,1-6H3;1-5,7-10H;2*1-6,8-11H;1,12H;;;;/q6*-1;;;;;
InChIKeyWQYDFYZOFSRJJK-UHFFFAOYSA-N
XLogP29.52
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002450.85
LogP ≤ 529.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155637632
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155637843
[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155637880
bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155637910
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane);iridium
CID 155637939
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155637954
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155637962
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155638066

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 161485814) is 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc3ccccc3cn2)cc1.FC(F)(F)c1c[c-]c(-c2cc3ccccc3cn2)cc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is WQYDFYZOFSRJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.2C19H24N.C16H9F3N.2C15H10N.C5H2F6O2.4Ir/c1-19(2,3)17-10-8-14(9-11-17)18-12-15-6-4-5-7-16(15)13-20-18;2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;17-16(18,19)14-7-5-11(6-8-14)15-9-12-3-1-2-4-13(12)10-20-15;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4-8,10-13H,1-3H3;2*7,9-13H,1-6H3;1-5,7-10H;2*1-6,8-11H;1,12H;;;;/q6*-1;;;;;.
What are the key properties of 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 2450.85 g/mol, XLogP of 29.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(3-phenylisoquinoline);3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 161485814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).