4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C148H161F11Ir4N8O8S-4 — CID 159480475

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H20F3N2.C26H20FN2.C22H15F4N2.C21H10F3N2S.4C13H24O2.4Ir/c1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27(28,29)30)25(21)32-15-31-24;1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;1-22(2,3)14-9-12(8-11-6-4-5-7-13(11)14)20-15-16(23)17(24)18(25)19(26)21(15)28-10-27-20;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-11,13-15H,1-3H3;4-11,13-15H,1-3H3;4-7,9-10H,1-3H3;1-9,11H;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyQSQLACNSLDROTM-UHFFFAOYSA-N
MW3189.88 g/mol
LogP42.62
Rot. Bonds32

About 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 159480475) has the molecular formula C148H161F11Ir4N8O8S-4 and a molecular weight of 3189.88 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
PubChem CID159480475
Molecular FormulaC148H161F11Ir4N8O8S-4
Molecular Weight3189.88 g/mol
Exact Mass3191.05
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H20F3N2.C26H20FN2.C22H15F4N2.C21H10F3N2S.4C13H24O2.4Ir/c1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27(28,29)30)25(21)32-15-31-24;1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;1-22(2,3)14-9-12(8-11-6-4-5-7-13(11)14)20-15-16(23)17(24)18(25)19(26)21(15)28-10-27-20;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-11,13-15H,1-3H3;4-11,13-15H,1-3H3;4-7,9-10H,1-3H3;1-9,11H;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyQSQLACNSLDROTM-UHFFFAOYSA-N
XLogP42.62
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003189.88
LogP ≤ 542.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) with MolForge

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Related Compounds

4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760213
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760214
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760216
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 155760245
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155760252
4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760288
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 155760303
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[6-(2,2-dimethylpropyl)-3-methylnaphthalen-2-yl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[6-(2,2-dimethylpropyl)-3-propan-2-ylnaphthalen-2-yl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);methane
CID 157233058
bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;tris(3,7-diethylnonane-4,6-dione);tris(iridium(3+));bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide
CID 157610437
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4,4-dimethylcyclohexyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;pentakis(iridium)
CID 157691281
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;3-ethyl-6-hydroxy-7-methyl-3-(trifluoromethyl)oct-5-en-4-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;tetrakis(iridium)
CID 157741917
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one)
CID 158410159

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 159480475) is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The InChIKey is QSQLACNSLDROTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N2.C26H20FN2.C22H15F4N2.C21H10F3N2S.4C13H24O2.4Ir/c1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27(28,29)30)25(21)32-15-31-24;1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;1-22(2,3)14-9-12(8-11-6-4-5-7-13(11)14)20-15-16(23)17(24)18(25)19(26)21(15)28-10-27-20;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-11,13-15H,1-3H3;4-11,13-15H,1-3H3;4-7,9-10H,1-3H3;1-9,11H;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3189.88 g/mol, XLogP of 42.62, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 159480475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).