9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline

C123H141Ir3N3O6 — CID 159746331

IUPAC9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline
SMILESCC(C)(C)c1cc(C(C)(C)C)c2ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc3c2c1.CC(C)(C)c1ccc2ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc3c2c1.Cc1cc2c(ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc32)c(C)c1C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir]
InChIInChI=1S/C33H32N.C29H24N.C28H22N.3C11H20O2.3Ir/c1-32(2,3)25-20-29-26-18-19-34-31(28(26)17-16-27(29)30(21-25)33(4,5)6)24-14-12-23(13-15-24)22-10-8-7-9-11-22;1-29(2,3)24-15-13-22-14-16-26-25(27(22)19-24)17-18-30-28(26)23-11-9-21(10-12-23)20-7-5-4-6-8-20;1-18-17-27-24(20(3)19(18)2)13-14-26-25(27)15-16-29-28(26)23-11-9-22(10-12-23)21-7-5-4-6-8-21;3*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7-14,16-21H,1-6H3;4-11,13-19H,1-3H3;4-11,13-17H,1-3H3;3*7,12H,1-6H3;;;/q3*-1;;;;;;/p+3
InChIKeyRDHCMIZDWUPMCX-UHFFFAOYSA-Q
MW2334.15 g/mol
LogP33.57
Rot. Bonds9

About 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline

9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline (PubChem CID 159746331) has the molecular formula C123H141Ir3N3O6 and a molecular weight of 2334.15 g/mol. Its IUPAC name is 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline.

Molecular Properties

Compound Name9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline
PubChem CID159746331
Molecular FormulaC123H141Ir3N3O6
Molecular Weight2334.15 g/mol
Exact Mass2334.97
IUPAC Name9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline
SMILESCC(C)(C)c1cc(C(C)(C)C)c2ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc3c2c1.CC(C)(C)c1ccc2ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc3c2c1.Cc1cc2c(ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc32)c(C)c1C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir]
InChIInChI=1S/C33H32N.C29H24N.C28H22N.3C11H20O2.3Ir/c1-32(2,3)25-20-29-26-18-19-34-31(28(26)17-16-27(29)30(21-25)33(4,5)6)24-14-12-23(13-15-24)22-10-8-7-9-11-22;1-29(2,3)24-15-13-22-14-16-26-25(27(22)19-24)17-18-30-28(26)23-11-9-21(10-12-23)20-7-5-4-6-8-20;1-18-17-27-24(20(3)19(18)2)13-14-26-25(27)15-16-29-28(26)23-11-9-22(10-12-23)21-7-5-4-6-8-21;3*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7-14,16-21H,1-6H3;4-11,13-19H,1-3H3;4-11,13-17H,1-3H3;3*7,12H,1-6H3;;;/q3*-1;;;;;;/p+3
InChIKeyRDHCMIZDWUPMCX-UHFFFAOYSA-Q
XLogP33.57
TPSA163.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002334.15
LogP ≤ 533.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline with MolForge

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Related Compounds

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;1-(3,4,5-trimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline
CID 169291525
4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470318
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline
CID 177091820
4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470327
9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
CID 118566740
8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)
CID 158991798
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline
CID 162470282
4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)
CID 163890722
N,N-dimethyl-3-naphtho[2,1-f]isoquinolin-2-ium-1-ylaniline;N,N-dimethyl-3-naphtho[2,1-f]isoquinolin-1-ylbenzene-4-id-1-amine;N,N-dimethyl-1-phenylnaphtho[2,1-f]isoquinolin-8-amine;N,N-dimethyl-1-phenylnaphtho[2,1-f]isoquinolin-9-amine;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium)
CID 159253555
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline
CID 160905918
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline?
The IUPAC name of 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline (CID 159746331) is 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline.
What is the SMILES notation for 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline?
The canonical SMILES for 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline is CC(C)(C)c1cc(C(C)(C)C)c2ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc3c2c1.CC(C)(C)c1ccc2ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc3c2c1.Cc1cc2c(ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc32)c(C)c1C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].
What is the InChIKey of 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline?
The InChIKey is RDHCMIZDWUPMCX-UHFFFAOYSA-Q. The full InChI is InChI=1S/C33H32N.C29H24N.C28H22N.3C11H20O2.3Ir/c1-32(2,3)25-20-29-26-18-19-34-31(28(26)17-16-27(29)30(21-25)33(4,5)6)24-14-12-23(13-15-24)22-10-8-7-9-11-22;1-29(2,3)24-15-13-22-14-16-26-25(27(22)19-24)17-18-30-28(26)23-11-9-21(10-12-23)20-7-5-4-6-8-20;1-18-17-27-24(20(3)19(18)2)13-14-26-25(27)15-16-29-28(26)23-11-9-22(10-12-23)21-7-5-4-6-8-21;3*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7-14,16-21H,1-6H3;4-11,13-19H,1-3H3;4-11,13-17H,1-3H3;3*7,12H,1-6H3;;;/q3*-1;;;;;;/p+3.
What are the key properties of 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline?
9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline has a molecular weight of 2334.15 g/mol, XLogP of 33.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;7,9-ditert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);7,8,9-trimethyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline is sourced from PubChem (CID 159746331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).