bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C204H228F12Ir4N8O8-8 — CID 161343596

IUPACbis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)
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.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[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(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(CC(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(CC(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2ccccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2ccccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C21H22N.2C20H20N.2C18H16N.2C17H14N.4C13H21F3O2.4Ir/c2*1-14(2)9-17-5-6-20-18(13-17)7-8-22-21(20)19-11-15(3)10-16(4)12-19;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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;4*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;/h2*5-8,10-11,13-14H,9H2,1-4H3;2*5-10,12-13H,1-4H3;2*4-10H,1-3H3;2*3-10H,1-2H3;4*7,9-10,18H,4-6,8H2,1-3H3;;;;/q8*-1;;;;;;;;/i4*8D;2*7D;2*8D;;;;;;;;
InChIKeyCSVXFGNZRJQKCH-BVKFMJMQSA-N
MW3925.01 g/mol
LogP57.45
Rot. Bonds42

About bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)

bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 161343596) has the molecular formula C204H228F12Ir4N8O8-8 and a molecular weight of 3925.01 g/mol. Its IUPAC name is bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

Compound Namebis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)
PubChem CID161343596
Molecular FormulaC204H228F12Ir4N8O8-8
Molecular Weight3925.01 g/mol
Exact Mass3925.66
IUPAC Namebis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)
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.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[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(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(CC(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(CC(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2ccccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2ccccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C21H22N.2C20H20N.2C18H16N.2C17H14N.4C13H21F3O2.4Ir/c2*1-14(2)9-17-5-6-20-18(13-17)7-8-22-21(20)19-11-15(3)10-16(4)12-19;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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;4*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;/h2*5-8,10-11,13-14H,9H2,1-4H3;2*5-10,12-13H,1-4H3;2*4-10H,1-3H3;2*3-10H,1-2H3;4*7,9-10,18H,4-6,8H2,1-3H3;;;;/q8*-1;;;;;;;;/i4*8D;2*7D;2*8D;;;;;;;;
InChIKeyCSVXFGNZRJQKCH-BVKFMJMQSA-N
XLogP57.45
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003925.01
LogP ≤ 557.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);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 bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The IUPAC name of bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 161343596) is bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium).
What is the SMILES notation for bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The canonical SMILES for bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium) 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.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[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(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(CC(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(CC(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2ccccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2ccccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The InChIKey is CSVXFGNZRJQKCH-BVKFMJMQSA-N. The full InChI is InChI=1S/2C21H22N.2C20H20N.2C18H16N.2C17H14N.4C13H21F3O2.4Ir/c2*1-14(2)9-17-5-6-20-18(13-17)7-8-22-21(20)19-11-15(3)10-16(4)12-19;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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;4*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;/h2*5-8,10-11,13-14H,9H2,1-4H3;2*5-10,12-13H,1-4H3;2*4-10H,1-3H3;2*3-10H,1-2H3;4*7,9-10,18H,4-6,8H2,1-3H3;;;;/q8*-1;;;;;;;;/i4*8D;2*7D;2*8D;;;;;;;;.
What are the key properties of bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3925.01 g/mol, XLogP of 57.45, 42 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 161343596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).