4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole

C131H117F4Ir3N8O6-3 — CID 157242622

IUPAC4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CCC(=O)C=C(O)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(F)(F)F)ccc23)cc(C)c1.N#Cc1cc[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c1.[Ir].[Ir].[Ir].c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C44H28N4.C23H20N.C20H10FN2.C19H15F3N.C13H24O2.C7H12O2.C5H8O2.3Ir/c1-3-13-29(14-4-1)43-35-19-7-10-20-38(35)45-44(46-43)48-40-22-12-9-18-34(40)37-28-31(24-26-42(37)48)30-23-25-41-36(27-30)33-17-8-11-21-39(33)47(41)32-15-5-2-6-16-32;1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;21-16-5-7-17-14(11-16)4-6-19-18(17)8-9-23-20(19)15-3-1-2-13(10-15)12-22;1-12-7-13(2)9-16(8-12)18-17-4-3-14(11-19(20,21)22)10-15(17)5-6-23-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-6(8)5-7(9)4-2;1-4(6)3-5(2)7;;;/h1-28H;4-7,9-15H,1-3H3;1-2,4-11H;3-8,10H,11H2,1-2H3;9-11,14H,5-8H2,1-4H3;5,8H,3-4H2,1-2H3;3,6H,1-2H3;;;/q;3*-1;;;;;;
InChIKeyBOMFWWYEZPUWBH-UHFFFAOYSA-N
MW2552.07 g/mol
LogP34.32
Rot. Bonds19

About 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole (PubChem CID 157242622) has the molecular formula C131H117F4Ir3N8O6-3 and a molecular weight of 2552.07 g/mol. Its IUPAC name is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole.

Molecular Properties

Compound Name4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
PubChem CID157242622
Molecular FormulaC131H117F4Ir3N8O6-3
Molecular Weight2552.07 g/mol
Exact Mass2552.79
IUPAC Name4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CCC(=O)C=C(O)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(F)(F)F)ccc23)cc(C)c1.N#Cc1cc[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c1.[Ir].[Ir].[Ir].c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C44H28N4.C23H20N.C20H10FN2.C19H15F3N.C13H24O2.C7H12O2.C5H8O2.3Ir/c1-3-13-29(14-4-1)43-35-19-7-10-20-38(35)45-44(46-43)48-40-22-12-9-18-34(40)37-28-31(24-26-42(37)48)30-23-25-41-36(27-30)33-17-8-11-21-39(33)47(41)32-15-5-2-6-16-32;1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;21-16-5-7-17-14(11-16)4-6-19-18(17)8-9-23-20(19)15-3-1-2-13(10-15)12-22;1-12-7-13(2)9-16(8-12)18-17-4-3-14(11-19(20,21)22)10-15(17)5-6-23-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-6(8)5-7(9)4-2;1-4(6)3-5(2)7;;;/h1-28H;4-7,9-15H,1-3H3;1-2,4-11H;3-8,10H,11H2,1-2H3;9-11,14H,5-8H2,1-4H3;5,8H,3-4H2,1-2H3;3,6H,1-2H3;;;/q;3*-1;;;;;;
InChIKeyBOMFWWYEZPUWBH-UHFFFAOYSA-N
XLogP34.32
TPSA210.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002552.07
LogP ≤ 534.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole with MolForge

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Related Compounds

CID 156677015
CID 156677015
9-[4-[4-[[4-(4-Carbazol-9-ylphenyl)-3-methylphenyl]methyl]-2-methylphenyl]phenyl]carbazole;9-[4-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]phenyl]carbazole;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(2-phenylpyridine);5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole;rhodium(2+);8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157088916
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine
CID 157103356
CID 157192347
CID 157192347
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
CID 157333042
CID 157333042
4-Hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(3-phenylbenzo[f]quinazoline);3-phenylisoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzo[h]quinazoline
CID 157783136
3,7-Diethyl-1,1,1,9,9,9-hexafluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline);2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;bis(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157811019
Pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;pentakis(iridium)
CID 157862496
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(trifluoromethyl)naphthalen-2-yl]pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);methane
CID 158009594
carbanide;2-(5,7-dimethyl-1H-naphthalen-1-id-2-yl)pyridine;2,4-diphenyl-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;1-[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3,5-dimethylbenzene-6-ide;4-hydroxypent-3-en-2-one;bis(iridium);bis(iridium(3+));[1-(1-phenylethylideneamino)naphthalen-2-yl]methylideneazanide;bis(6-phenyl-3-phenylbenzo[f]quinazoline);3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
CID 158026365
[(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
CID 158060240

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
The IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole (CID 157242622) is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole.
What is the SMILES notation for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
The canonical SMILES for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole is CC(=O)C=C(C)O.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CCC(=O)C=C(O)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(F)(F)F)ccc23)cc(C)c1.N#Cc1cc[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c1.[Ir].[Ir].[Ir].c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
The InChIKey is BOMFWWYEZPUWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C23H20N.C20H10FN2.C19H15F3N.C13H24O2.C7H12O2.C5H8O2.3Ir/c1-3-13-29(14-4-1)43-35-19-7-10-20-38(35)45-44(46-43)48-40-22-12-9-18-34(40)37-28-31(24-26-42(37)48)30-23-25-41-36(27-30)33-17-8-11-21-39(33)47(41)32-15-5-2-6-16-32;1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;21-16-5-7-17-14(11-16)4-6-19-18(17)8-9-23-20(19)15-3-1-2-13(10-15)12-22;1-12-7-13(2)9-16(8-12)18-17-4-3-14(11-19(20,21)22)10-15(17)5-6-23-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-6(8)5-7(9)4-2;1-4(6)3-5(2)7;;;/h1-28H;4-7,9-15H,1-3H3;1-2,4-11H;3-8,10H,11H2,1-2H3;9-11,14H,5-8H2,1-4H3;5,8H,3-4H2,1-2H3;3,6H,1-2H3;;;/q;3*-1;;;;;;.
What are the key properties of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole has a molecular weight of 2552.07 g/mol, XLogP of 34.32, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole is sourced from PubChem (CID 157242622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).