6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)

C158H198F6Ir4N5O8-5 — CID 158112577

IUPAC6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
SMILESCCC(CC(C)(F)F)C(=O)C=C(O)C(CC)CC.CCC(CC(C)F)C(=O)C=C(O)C(CC)CC.CCC(CC(F)F)C(=O)C=C(O)C(CC)CC.CCC(CCF)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C22H22N.3C20H20N.C14H24F2O2.C14H25FO2.C13H22F2O2.C13H23FO2.4Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;3*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;1-5-11(6-2)13(16)9-14(17)12(7-3)8-10(4)15;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;;;;/h2*7-12,14,17H,3-6H2,1-2H3;3*5-10,12-13H,1-4H3;8,10-11,17H,5-7,9H2,1-4H3;9-12,16H,5-8H2,1-4H3;8-10,13,16H,4-7H2,1-3H3;9-11,15H,4-8H2,1-3H3;;;;/q5*-1;;;;;;;;/i10D;;;;;;;;;;;;
InChIKeyCHSALEMRJVDFQV-LEILOJFFSA-N
MW3179.21 g/mol
LogP44.92
Rot. Bonds42

About 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) (PubChem CID 158112577) has the molecular formula C158H198F6Ir4N5O8-5 and a molecular weight of 3179.21 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium).

Molecular Properties

Compound Name6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
PubChem CID158112577
Molecular FormulaC158H198F6Ir4N5O8-5
Molecular Weight3179.21 g/mol
Exact Mass3180.38
IUPAC Name6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
SMILESCCC(CC(C)(F)F)C(=O)C=C(O)C(CC)CC.CCC(CC(C)F)C(=O)C=C(O)C(CC)CC.CCC(CC(F)F)C(=O)C=C(O)C(CC)CC.CCC(CCF)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C22H22N.3C20H20N.C14H24F2O2.C14H25FO2.C13H22F2O2.C13H23FO2.4Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;3*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;1-5-11(6-2)13(16)9-14(17)12(7-3)8-10(4)15;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;;;;/h2*7-12,14,17H,3-6H2,1-2H3;3*5-10,12-13H,1-4H3;8,10-11,17H,5-7,9H2,1-4H3;9-12,16H,5-8H2,1-4H3;8-10,13,16H,4-7H2,1-3H3;9-11,15H,4-8H2,1-3H3;;;;/q5*-1;;;;;;;;/i10D;;;;;;;;;;;;
InChIKeyCHSALEMRJVDFQV-LEILOJFFSA-N
XLogP44.92
TPSA213.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003179.21
LogP ≤ 544.92
H-Bond Donors ≤ 54
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'}

Analyze 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) with MolForge

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Related Compounds

(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;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155637550
(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-propan-2-ylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155637609
(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;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155637961
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
[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155638079
(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)-6-propan-2-ylisoquinoline;iridium
CID 155638180
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639265
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639274
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639279
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;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;iridium
CID 155639281
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639286
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
The IUPAC name of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) (CID 158112577) is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium).
What is the SMILES notation for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
The canonical SMILES for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) is CCC(CC(C)(F)F)C(=O)C=C(O)C(CC)CC.CCC(CC(C)F)C(=O)C=C(O)C(CC)CC.CCC(CC(F)F)C(=O)C=C(O)C(CC)CC.CCC(CCF)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
The InChIKey is CHSALEMRJVDFQV-LEILOJFFSA-N. The full InChI is InChI=1S/2C22H22N.3C20H20N.C14H24F2O2.C14H25FO2.C13H22F2O2.C13H23FO2.4Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;3*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;1-5-11(6-2)13(16)9-14(17)12(7-3)8-10(4)15;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;;;;/h2*7-12,14,17H,3-6H2,1-2H3;3*5-10,12-13H,1-4H3;8,10-11,17H,5-7,9H2,1-4H3;9-12,16H,5-8H2,1-4H3;8-10,13,16H,4-7H2,1-3H3;9-11,15H,4-8H2,1-3H3;;;;/q5*-1;;;;;;;;/i10D;;;;;;;;;;;;.
What are the key properties of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) has a molecular weight of 3179.21 g/mol, XLogP of 44.92, 42 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4,8-diethyl-2,2-difluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1,1-difluoro-6-hydroxynon-5-en-4-one;4,8-diethyl-2-fluoro-7-hydroxydec-6-en-5-one;3,7-diethyl-1-fluoro-6-hydroxynon-5-en-4-one;tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) is sourced from PubChem (CID 158112577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).