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)

C190H165F15Ir3N3O-3 — CID 160696562

IUPAC1-[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)
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cccc4c(-c5[c-]c(F)cc(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)c5)nccc34)c2)cc1.CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc[c-]c(-c6nccc7c(-c8cc(-c9ccc(C(C)(C)C)cc9)cc(-c9ccc(C(C)(C)C)cc9)c8)cccc67)c5F)ccc3-4)cc21.CCc1ccc(-c2cc(-c3ccc(CC)cc3)cc(-c3cc(F)[c-]c(-c4nccc5c(-c6ccc(OC)cc6)cccc45)c3)c2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C83H85FN.C63H45F13N.C44H35FNO.3Ir/c1-11-15-44-82(45-16-12-2)74-28-20-19-23-68(74)69-40-33-57(52-75(69)82)58-34-41-70-71-42-35-59(54-77(71)83(46-17-13-3,47-18-14-4)76(70)53-58)66-25-22-27-73(78(66)84)79-72-26-21-24-65(67(72)43-48-85-79)62-50-60(55-29-36-63(37-30-55)80(5,6)7)49-61(51-62)56-31-38-64(39-32-56)81(8,9)10;1-58(2,3)47-14-10-35(11-15-47)37-20-38(36-12-16-48(17-13-36)59(4,5)6)25-45(24-37)54-8-7-9-56-55(54)18-19-77-57(56)46-26-42(31-53(64)32-46)39-21-40(43-27-49(60(65,66)67)33-50(28-43)61(68,69)70)23-41(22-39)44-29-51(62(71,72)73)34-52(30-44)63(74,75)76;1-4-29-9-13-31(14-10-29)34-23-35(32-15-11-30(5-2)12-16-32)25-36(24-34)37-26-38(28-39(45)27-37)44-43-8-6-7-41(42(43)21-22-46-44)33-17-19-40(47-3)20-18-33;;;/h19-26,28-43,48-54H,11-18,44-47H2,1-10H3;7-31,33-34H,1-6H3;6-27H,4-5H2,1-3H3;;;/q3*-1;;;
InChIKeyZWBJLXHPHDAWGH-UHFFFAOYSA-N
MW3368.05 g/mol
LogP56.21
Rot. Bonds33

About 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)

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) (PubChem CID 160696562) has the molecular formula C190H165F15Ir3N3O-3 and a molecular weight of 3368.05 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-[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)
PubChem CID160696562
Molecular FormulaC190H165F15Ir3N3O-3
Molecular Weight3368.05 g/mol
Exact Mass3368.16
IUPAC Name1-[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)
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cccc4c(-c5[c-]c(F)cc(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)c5)nccc34)c2)cc1.CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc[c-]c(-c6nccc7c(-c8cc(-c9ccc(C(C)(C)C)cc9)cc(-c9ccc(C(C)(C)C)cc9)c8)cccc67)c5F)ccc3-4)cc21.CCc1ccc(-c2cc(-c3ccc(CC)cc3)cc(-c3cc(F)[c-]c(-c4nccc5c(-c6ccc(OC)cc6)cccc45)c3)c2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C83H85FN.C63H45F13N.C44H35FNO.3Ir/c1-11-15-44-82(45-16-12-2)74-28-20-19-23-68(74)69-40-33-57(52-75(69)82)58-34-41-70-71-42-35-59(54-77(71)83(46-17-13-3,47-18-14-4)76(70)53-58)66-25-22-27-73(78(66)84)79-72-26-21-24-65(67(72)43-48-85-79)62-50-60(55-29-36-63(37-30-55)80(5,6)7)49-61(51-62)56-31-38-64(39-32-56)81(8,9)10;1-58(2,3)47-14-10-35(11-15-47)37-20-38(36-12-16-48(17-13-36)59(4,5)6)25-45(24-37)54-8-7-9-56-55(54)18-19-77-57(56)46-26-42(31-53(64)32-46)39-21-40(43-27-49(60(65,66)67)33-50(28-43)61(68,69)70)23-41(22-39)44-29-51(62(71,72)73)34-52(30-44)63(74,75)76;1-4-29-9-13-31(14-10-29)34-23-35(32-15-11-30(5-2)12-16-32)25-36(24-34)37-26-38(28-39(45)27-37)44-43-8-6-7-41(42(43)21-22-46-44)33-17-19-40(47-3)20-18-33;;;/h19-26,28-43,48-54H,11-18,44-47H2,1-10H3;7-31,33-34H,1-6H3;6-27H,4-5H2,1-3H3;;;/q3*-1;;;
InChIKeyZWBJLXHPHDAWGH-UHFFFAOYSA-N
XLogP56.21
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms212
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003368.05
LogP ≤ 556.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

3-[2,4-Bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)benzo[f][1,7]naphthyridine
CID 137651159
6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341883
3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341899
1-[4-[3-[16,19,19,22,22,25,25,28-Octamethyl-16,28-bis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]-5-[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
CID 59512910
1-[4-[3,5-Bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512965
3-[4-(3,5-Ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline
CID 59615533
CID 89018954
CID 89018954
5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 118539916
3-Butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123278336
4-Butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123300764
4-Butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123334442
3-Butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123348383

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cccc4c(-c5[c-]c(F)cc(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)c5)nccc34)c2)cc1.CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc[c-]c(-c6nccc7c(-c8cc(-c9ccc(C(C)(C)C)cc9)cc(-c9ccc(C(C)(C)C)cc9)c8)cccc67)c5F)ccc3-4)cc21.CCc1ccc(-c2cc(-c3ccc(CC)cc3)cc(-c3cc(F)[c-]c(-c4nccc5c(-c6ccc(OC)cc6)cccc45)c3)c2)cc1.[Ir].[Ir].[Ir].
What is the InChIKey of 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)?
The InChIKey is ZWBJLXHPHDAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H85FN.C63H45F13N.C44H35FNO.3Ir/c1-11-15-44-82(45-16-12-2)74-28-20-19-23-68(74)69-40-33-57(52-75(69)82)58-34-41-70-71-42-35-59(54-77(71)83(46-17-13-3,47-18-14-4)76(70)53-58)66-25-22-27-73(78(66)84)79-72-26-21-24-65(67(72)43-48-85-79)62-50-60(55-29-36-63(37-30-55)80(5,6)7)49-61(51-62)56-31-38-64(39-32-56)81(8,9)10;1-58(2,3)47-14-10-35(11-15-47)37-20-38(36-12-16-48(17-13-36)59(4,5)6)25-45(24-37)54-8-7-9-56-55(54)18-19-77-57(56)46-26-42(31-53(64)32-46)39-21-40(43-27-49(60(65,66)67)33-50(28-43)61(68,69)70)23-41(22-39)44-29-51(62(71,72)73)34-52(30-44)63(74,75)76;1-4-29-9-13-31(14-10-29)34-23-35(32-15-11-30(5-2)12-16-32)25-36(24-34)37-26-38(28-39(45)27-37)44-43-8-6-7-41(42(43)21-22-46-44)33-17-19-40(47-3)20-18-33;;;/h19-26,28-43,48-54H,11-18,44-47H2,1-10H3;7-31,33-34H,1-6H3;6-27H,4-5H2,1-3H3;;;/q3*-1;;;.
What are the key properties of 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)?
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) has a molecular weight of 3368.05 g/mol, XLogP of 56.21, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160696562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).