6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine

C151H169F9Ir3N6O6-6 — CID 158604285

IUPAC6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[2H]C([2H])([2H])c1cc(C)[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C22H22N.2C20H20N.C17H14N.3C13H21F3O2.C11H8N.3Ir/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;2*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*5-10,12-13H,1-4H3;3-10H,1-2H3;3*7,9-10,18H,4-6,8H2,1-3H3;1-6,8-9H;;;/q5*-1;;;;-1;;;/i2D3,10D;1D3;2*8D;;;;;;;;
InChIKeyUWNMLWIRMZOUSL-IKWFMSNMSA-N
MW2920.74 g/mol
LogP42.93
Rot. Bonds33

About 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine

6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine (PubChem CID 158604285) has the molecular formula C151H169F9Ir3N6O6-6 and a molecular weight of 2920.74 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine.

Molecular Properties

Compound Name6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine
PubChem CID158604285
Molecular FormulaC151H169F9Ir3N6O6-6
Molecular Weight2920.74 g/mol
Exact Mass2921.24
IUPAC Name6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[2H]C([2H])([2H])c1cc(C)[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C22H22N.2C20H20N.C17H14N.3C13H21F3O2.C11H8N.3Ir/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;2*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*5-10,12-13H,1-4H3;3-10H,1-2H3;3*7,9-10,18H,4-6,8H2,1-3H3;1-6,8-9H;;;/q5*-1;;;;-1;;;/i2D3,10D;1D3;2*8D;;;;;;;;
InChIKeyUWNMLWIRMZOUSL-IKWFMSNMSA-N
XLogP42.93
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002920.74
LogP ≤ 542.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502216
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)-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
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
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;2-phenylpyridine
CID 155639305
6-cyclopentyl-3-deuterio-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)-6-methylisoquinoline;iridium
CID 155639317
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639324
bis(6-cyclopentyl-3-deuterio-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 155639333

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine?
The IUPAC name of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine (CID 158604285) is 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine.
What is the SMILES notation for 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine?
The canonical SMILES for 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine is CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[2H]C([2H])([2H])c1cc(C)[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine?
The InChIKey is UWNMLWIRMZOUSL-IKWFMSNMSA-N. The full InChI is InChI=1S/2C22H22N.2C20H20N.C17H14N.3C13H21F3O2.C11H8N.3Ir/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;2*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*5-10,12-13H,1-4H3;3-10H,1-2H3;3*7,9-10,18H,4-6,8H2,1-3H3;1-6,8-9H;;;/q5*-1;;;;-1;;;/i2D3,10D;1D3;2*8D;;;;;;;;.
What are the key properties of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine?
6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine has a molecular weight of 2920.74 g/mol, XLogP of 42.93, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);2-phenylpyridine is sourced from PubChem (CID 158604285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).