3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)

C100H113F3Ir2N4O4-4 — CID 158678693

IUPAC3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)
SMILESCCC(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir].[Ir]
InChIInChI=1S/C20H20N.2C18H16N.C17H14N.C14H26O2.C13H21F3O2.2Ir/c1-13(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;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;/h5-10,12-13H,1-4H3;2*4-10H,1-3H3;3-10H,1-2H3;10-11,16H,6-9H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;;/q4*-1;;;;/i7D,8D;6D,7D;;;;;;
InChIKeyXECBHKVUDJRTFT-IPKOZMCASA-N
MW1880.48 g/mol
LogP27.68
Rot. Bonds19

About 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)

3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium) (PubChem CID 158678693) has the molecular formula C100H113F3Ir2N4O4-4 and a molecular weight of 1880.48 g/mol. Its IUPAC name is 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium).

Molecular Properties

Compound Name3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)
PubChem CID158678693
Molecular FormulaC100H113F3Ir2N4O4-4
Molecular Weight1880.48 g/mol
Exact Mass1880.82
IUPAC Name3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)
SMILESCCC(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir].[Ir]
InChIInChI=1S/C20H20N.2C18H16N.C17H14N.C14H26O2.C13H21F3O2.2Ir/c1-13(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;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;/h5-10,12-13H,1-4H3;2*4-10H,1-3H3;3-10H,1-2H3;10-11,16H,6-9H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;;/q4*-1;;;;/i7D,8D;6D,7D;;;;;;
InChIKeyXECBHKVUDJRTFT-IPKOZMCASA-N
XLogP27.68
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001880.48
LogP ≤ 527.68
H-Bond Donors ≤ 52
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-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium) with MolForge

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Related Compounds

5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium
CID 153484602
(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
5-(4-tert-butyl-1H-naphthalen-1-id-2-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;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-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 153502235
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-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 153502237
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589437
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589444
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589467

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)?
The IUPAC name of 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium) (CID 158678693) is 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium).
What is the SMILES notation for 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)?
The canonical SMILES for 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium) is CCC(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir].[Ir].
What is the InChIKey of 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)?
The InChIKey is XECBHKVUDJRTFT-IPKOZMCASA-N. The full InChI is InChI=1S/C20H20N.2C18H16N.C17H14N.C14H26O2.C13H21F3O2.2Ir/c1-13(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;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;/h5-10,12-13H,1-4H3;2*4-10H,1-3H3;3-10H,1-2H3;10-11,16H,6-9H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;;/q4*-1;;;;/i7D,8D;6D,7D;;;;;;.
What are the key properties of 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium)?
3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium) has a molecular weight of 1880.48 g/mol, XLogP of 27.68, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(iridium) is sourced from PubChem (CID 158678693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).