6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene

C172H139Ir3N5O-2 — CID 157279571

IUPAC6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
SMILESCC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(C(C)(C)C)cc4)=[N+]3Cn3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C64H36.C57H63N2O.C19H18N.C17H12N.C15H10N.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-54(2,3)42-24-14-37(15-25-42)47-34-49(39-18-28-44(29-19-39)56(7,8)9)58-36-59-50(40-20-30-45(31-21-40)57(10,11)12)35-48(38-16-26-43(27-17-38)55(4,5)6)53(59)51(52(47)58)41-22-32-46(60-13)33-23-41;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h1-36H;14-35H,36H2,1-13H3;4-7,9-13H,1-3H3;1-9,11-13H;1-7,9-11H;;;/q;+1;3*-1;;;
InChIKeyAXUXYRHFIHMGJA-UHFFFAOYSA-N
MW2868.69 g/mol
LogP45.27
Rot. Bonds14

About 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene

6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene (PubChem CID 157279571) has the molecular formula C172H139Ir3N5O-2 and a molecular weight of 2868.69 g/mol. Its IUPAC name is 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene.

Molecular Properties

Compound Name6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
PubChem CID157279571
Molecular FormulaC172H139Ir3N5O-2
Molecular Weight2868.69 g/mol
Exact Mass2868.99
IUPAC Name6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
SMILESCC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(C(C)(C)C)cc4)=[N+]3Cn3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C64H36.C57H63N2O.C19H18N.C17H12N.C15H10N.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-54(2,3)42-24-14-37(15-25-42)47-34-49(39-18-28-44(29-19-39)56(7,8)9)58-36-59-50(40-20-30-45(31-21-40)57(10,11)12)35-48(38-16-26-43(27-17-38)55(4,5)6)53(59)51(52(47)58)41-22-32-46(60-13)33-23-41;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h1-36H;14-35H,36H2,1-13H3;4-7,9-13H,1-3H3;1-9,11-13H;1-7,9-11H;;;/q;+1;3*-1;;;
InChIKeyAXUXYRHFIHMGJA-UHFFFAOYSA-N
XLogP45.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms181
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002868.69
LogP ≤ 545.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene with MolForge

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Related Compounds

1-Cyclohexyl-4-propan-2-ylbenzene;3,3-dimethyl-6-propan-2-yl-1,2-dihydroindene;1,1-dimethyl-3-propan-2-ylindene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;9-phenyl-3-propan-2-ylcarbazole;1-phenyl-4-(4-propan-2-ylphenyl)benzene;5-propan-2-yl-1,2-dihydroacenaphthylene;1-propan-2-ylisoquinoline;9-(4-propan-2-ylphenyl)carbazole;2-propan-2-ylpyridine;2-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-4-(trifluoromethyl)benzene;trimethyl-(4-propan-2-ylphenyl)silane;triphenyl-(4-propan-2-ylphenyl)silane
CID 158832537
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-2-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorobenzene-6-id-1-yl]-5-(4-methoxyphenyl)isoquinoline;tris(iridium)
CID 160696562
iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)
CID 139253819
8-[4-[9,9-Bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59546669
8-[4-[7-[2,6-Dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59546676
iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine
CID 59760558
iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline
CID 59760563
9-[4-[4-[9-[4-(4-Carbazol-9-ylphenoxy)phenyl]-2,7-dipyridin-2-ylfluoren-9-yl]phenoxy]phenyl]carbazole
CID 88553943
3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)
CID 153458444
(12S,33R)-46,51-diethyl-15,36-bis(9-ethylcarbazol-3-yl)-12,33-bis(4-methoxyphenyl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaene
CID 156422692
15-Tert-butyl-36-(7-tert-butyl-9,9-dioctylfluoren-2-yl)-46,51-diethyl-12,33-bis(4-methoxyphenyl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaene
CID 156422713
CID 157078132
CID 157078132

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
The IUPAC name of 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene (CID 157279571) is 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene.
What is the SMILES notation for 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
The canonical SMILES for 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene is CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(C(C)(C)C)cc4)=[N+]3Cn3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
The InChIKey is AXUXYRHFIHMGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36.C57H63N2O.C19H18N.C17H12N.C15H10N.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-54(2,3)42-24-14-37(15-25-42)47-34-49(39-18-28-44(29-19-39)56(7,8)9)58-36-59-50(40-20-30-45(31-21-40)57(10,11)12)35-48(38-16-26-43(27-17-38)55(4,5)6)53(59)51(52(47)58)41-22-32-46(60-13)33-23-41;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h1-36H;14-35H,36H2,1-13H3;4-7,9-13H,1-3H3;1-9,11-13H;1-7,9-11H;;;/q;+1;3*-1;;;.
What are the key properties of 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene has a molecular weight of 2868.69 g/mol, XLogP of 45.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-phenylisoquinoline;tris(iridium);1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene is sourced from PubChem (CID 157279571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).