4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)

C109H128F6Ir3N3O6-3 — CID 158496163

IUPAC4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)
SMILESCCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C(C)C)cc(C(F)(F)F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)c(C)c(F)cc23)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C([2H])([2H])[2H])c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H21F3N.C22H16F2N.C21H15FN.C15H28O2.2C13H24O2.3Ir/c1-14(2)22-12-18(25(26,27)28)13-23-19(22)5-6-21-20(23)7-8-29-24(21)17-10-15(3)9-16(4)11-17;1-12-8-13(2)10-15(9-12)22-18-5-4-17-19(16(18)6-7-25-22)11-20(23)14(3)21(17)24;1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;/h5-10,12-14H,1-4H3;4-9,11H,1-3H3;3-11H,1-2H3;11,16H,7-10H2,1-6H3;2*9,14H,7-8H2,1-6H3;;;/q3*-1;;;;;;/i;;1D3,2D3;;;;;;
InChIKeyXAHJCLHIGWOZQK-IDCUFSNDSA-N
MW2272.91 g/mol
LogP31.67
Rot. Bonds23

About 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)

4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium) (PubChem CID 158496163) has the molecular formula C109H128F6Ir3N3O6-3 and a molecular weight of 2272.91 g/mol. Its IUPAC name is 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium).

Molecular Properties

Compound Name4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)
PubChem CID158496163
Molecular FormulaC109H128F6Ir3N3O6-3
Molecular Weight2272.91 g/mol
Exact Mass2273.90
IUPAC Name4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)
SMILESCCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C(C)C)cc(C(F)(F)F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)c(C)c(F)cc23)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C([2H])([2H])[2H])c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H21F3N.C22H16F2N.C21H15FN.C15H28O2.2C13H24O2.3Ir/c1-14(2)22-12-18(25(26,27)28)13-23-19(22)5-6-21-20(23)7-8-29-24(21)17-10-15(3)9-16(4)11-17;1-12-8-13(2)10-15(9-12)22-18-5-4-17-19(16(18)6-7-25-22)11-20(23)14(3)21(17)24;1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;/h5-10,12-14H,1-4H3;4-9,11H,1-3H3;3-11H,1-2H3;11,16H,7-10H2,1-6H3;2*9,14H,7-8H2,1-6H3;;;/q3*-1;;;;;;/i;;1D3,2D3;;;;;;
InChIKeyXAHJCLHIGWOZQK-IDCUFSNDSA-N
XLogP31.67
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002272.91
LogP ≤ 531.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium) with MolForge

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Related Compounds

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343812
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
iridium;4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 136146957
3,7-Diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
CID 148489878
Iridium(3+);2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 153319875
CID 153466574
CID 153466574
CID 153466579
CID 153466579
(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
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153474955
(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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)?
The IUPAC name of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium) (CID 158496163) is 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium).
What is the SMILES notation for 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)?
The canonical SMILES for 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium) is CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C(C)C)cc(C(F)(F)F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)c(C)c(F)cc23)cc(C)c1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C([2H])([2H])[2H])c1.[Ir].[Ir].[Ir].
What is the InChIKey of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)?
The InChIKey is XAHJCLHIGWOZQK-IDCUFSNDSA-N. The full InChI is InChI=1S/C25H21F3N.C22H16F2N.C21H15FN.C15H28O2.2C13H24O2.3Ir/c1-14(2)22-12-18(25(26,27)28)13-23-19(22)5-6-21-20(23)7-8-29-24(21)17-10-15(3)9-16(4)11-17;1-12-8-13(2)10-15(9-12)22-18-5-4-17-19(16(18)6-7-25-22)11-20(23)14(3)21(17)24;1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;/h5-10,12-14H,1-4H3;4-9,11H,1-3H3;3-11H,1-2H3;11,16H,7-10H2,1-6H3;2*9,14H,7-8H2,1-6H3;;;/q3*-1;;;;;;/i;;1D3,2D3;;;;;;.
What are the key properties of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)?
4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium) has a molecular weight of 2272.91 g/mol, XLogP of 31.67, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium) is sourced from PubChem (CID 158496163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).