3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline

C113H91Ir3N9-6 — CID 162238696

IUPAC3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
SMILESCc1[c-]c(-c2cc3cc(CC(C)C)ccc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1
InChIInChI=1S/2C21H22N.3C18H11N2.C17H14N.3Ir/c1-14(2)7-17-5-6-18-13-22-21(12-19(18)11-17)20-9-15(3)8-16(4)10-20;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-2-7-14(8-3-1)18-19-12-15-11-10-13-6-4-5-9-16(13)17(15)20-18;2*1-2-7-14(8-3-1)18-19-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;;;/h5-6,8-9,11-14H,7H2,1-4H3;5-9,11-12,14H,10H2,1-4H3;3*1-7,9-12H;3-8,10-11H,1-2H3;;;/q6*-1;;;
InChIKeyLADAUDOPHSPMIS-UHFFFAOYSA-N
MW2151.68 g/mol
LogP28.10
Rot. Bonds10

About 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline

3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline (PubChem CID 162238696) has the molecular formula C113H91Ir3N9-6 and a molecular weight of 2151.68 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
PubChem CID162238696
Molecular FormulaC113H91Ir3N9-6
Molecular Weight2151.68 g/mol
Exact Mass2152.63
IUPAC Name3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
SMILESCc1[c-]c(-c2cc3cc(CC(C)C)ccc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1
InChIInChI=1S/2C21H22N.3C18H11N2.C17H14N.3Ir/c1-14(2)7-17-5-6-18-13-22-21(12-19(18)11-17)20-9-15(3)8-16(4)10-20;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-2-7-14(8-3-1)18-19-12-15-11-10-13-6-4-5-9-16(13)17(15)20-18;2*1-2-7-14(8-3-1)18-19-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;;;/h5-6,8-9,11-14H,7H2,1-4H3;5-9,11-12,14H,10H2,1-4H3;3*1-7,9-12H;3-8,10-11H,1-2H3;;;/q6*-1;;;
InChIKeyLADAUDOPHSPMIS-UHFFFAOYSA-N
XLogP28.10
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002151.68
LogP ≤ 528.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline with MolForge

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
CID 164702240
iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline
CID 169033096
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide
CID 158636436
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 164702307
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol
CID 162285874
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine
CID 159459244
[6-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[2-(3,5-dimethylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;[6-(3,5-dimethylbenzene-6-id-1-yl)-2-pyridinyl]-trimethylsilane;tetrakis(iridium);tris(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane);trimethyl-(2-phenyl-3-pyridinyl)silane;trimethyl-(6-phenyl-2-pyridinyl)silane
CID 159908391
2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3-methylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinoline;9-(2-methylpropyl)-2-quinolin-2-yl-3H-carbazol-3-ide;2-(3H-naphthalen-3-id-2-yl)quinoline
CID 162216720
2-(3,5-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-methylbenzene-2-id-1-yl)isoquinoline;2-phenylpyridine
CID 161405069
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(2,4-dimethylphenyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);4-hydroxy-3-phenylpent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 161072573
tetrakis(2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;2-phenylquinoline;2-pyridin-2-ylindol-1-ide
CID 159708302
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline?
The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline (CID 162238696) is 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline.
What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline?
The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline is Cc1[c-]c(-c2cc3cc(CC(C)C)ccc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1.
What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline?
The InChIKey is LADAUDOPHSPMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N.3C18H11N2.C17H14N.3Ir/c1-14(2)7-17-5-6-18-13-22-21(12-19(18)11-17)20-9-15(3)8-16(4)10-20;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-2-7-14(8-3-1)18-19-12-15-11-10-13-6-4-5-9-16(13)17(15)20-18;2*1-2-7-14(8-3-1)18-19-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;;;/h5-6,8-9,11-14H,7H2,1-4H3;5-9,11-12,14H,10H2,1-4H3;3*1-7,9-12H;3-8,10-11H,1-2H3;;;/q6*-1;;;.
What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline?
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline has a molecular weight of 2151.68 g/mol, XLogP of 28.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline is sourced from PubChem (CID 162238696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).