lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate

C171H117F6IrLiN12O5 — CID 157457679

IUPAClithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate
SMILESCC(=O)CC(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.N#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(OC(F)(F)F)ccc1-3.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H44N2.C52H34N4.C28H8F6N4O2.C17H14N.C9H7NO.C5H10O2.Ir.Li/c1-5-13-45(14-6-1)48-21-23-49(24-22-48)52-29-39-56(40-30-52)61(55-19-11-4-12-20-55)57-41-31-53(32-42-57)54-33-43-60(44-34-54)62(58-35-25-50(26-36-58)46-15-7-2-8-16-46)59-37-27-51(28-38-59)47-17-9-3-10-18-47;1-3-15-35(16-4-1)36-27-29-37(30-28-36)46-34-47(54-52(53-46)38-17-5-2-6-18-38)39-31-40(55-48-23-11-7-19-42(48)43-20-8-12-24-49(43)55)33-41(32-39)56-50-25-13-9-21-44(50)45-22-10-14-26-51(45)56;29-27(30,31)39-15-1-3-17-19-7-20-18-4-2-16(40-28(32,33)34)6-22(18)26(14(11-37)12-38)24(20)8-23(19)25(21(17)5-15)13(9-35)10-36;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-44H;1-34H;1-8H;3-10H,1-2H3;1-6,11H;4,6H,3H2,1-2H3;;/q;;;-1;;;;+1
InChIKeyKGTIUNUMWVRLMB-UHFFFAOYSA-N
MW2733.04 g/mol
LogP39.84
Rot. Bonds22

About lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate

lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate (PubChem CID 157457679) has the molecular formula C171H117F6IrLiN12O5 and a molecular weight of 2733.04 g/mol. Its IUPAC name is lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate
PubChem CID157457679
Molecular FormulaC171H117F6IrLiN12O5
Molecular Weight2733.04 g/mol
Exact Mass2731.90
IUPAC Namelithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate
SMILESCC(=O)CC(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.N#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(OC(F)(F)F)ccc1-3.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H44N2.C52H34N4.C28H8F6N4O2.C17H14N.C9H7NO.C5H10O2.Ir.Li/c1-5-13-45(14-6-1)48-21-23-49(24-22-48)52-29-39-56(40-30-52)61(55-19-11-4-12-20-55)57-41-31-53(32-42-57)54-33-43-60(44-34-54)62(58-35-25-50(26-36-58)46-15-7-2-8-16-46)59-37-27-51(28-38-59)47-17-9-3-10-18-47;1-3-15-35(16-4-1)36-27-29-37(30-28-36)46-34-47(54-52(53-46)38-17-5-2-6-18-38)39-31-40(55-48-23-11-7-19-42(48)43-20-8-12-24-49(43)55)33-41(32-39)56-50-25-13-9-21-44(50)45-22-10-14-26-51(45)56;29-27(30,31)39-15-1-3-17-19-7-20-18-4-2-16(40-28(32,33)34)6-22(18)26(14(11-37)12-38)24(20)8-23(19)25(21(17)5-15)13(9-35)10-36;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-44H;1-34H;1-8H;3-10H,1-2H3;1-6,11H;4,6H,3H2,1-2H3;;/q;;;-1;;;;+1
InChIKeyKGTIUNUMWVRLMB-UHFFFAOYSA-N
XLogP39.84
TPSA243.13 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002733.04
LogP ≤ 539.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate with MolForge

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Related Compounds

lithium;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate
CID 158222243
Lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole;quinolin-1-ium-8-olate
CID 157219635
lithium;2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile;7,7-dimethyl-N,N-bis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-10-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;8-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;quinolin-1-ium-8-olate
CID 160015295
Lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;26-(4-phenylquinazolin-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene;quinolin-1-ium-8-olate
CID 161788197
Lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;11-(4-phenylquinazolin-2-yl)-11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5,7,9,12,15,17,19,22,24,26,28(32),29-pentadecaene;quinolin-1-ium-8-olate
CID 161880912
lithium;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoronaphthalen-2-ylidene]propanedinitrile;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;8-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-1-ium-8-olate
CID 162055465
Lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate
CID 163637220

Frequently Asked Questions

What is the IUPAC name of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate?
The IUPAC name of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate (CID 157457679) is lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate.
What is the SMILES notation for lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate?
The canonical SMILES for lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate is CC(=O)CC(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.N#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(OC(F)(F)F)ccc1-3.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate?
The InChIKey is KGTIUNUMWVRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2.C52H34N4.C28H8F6N4O2.C17H14N.C9H7NO.C5H10O2.Ir.Li/c1-5-13-45(14-6-1)48-21-23-49(24-22-48)52-29-39-56(40-30-52)61(55-19-11-4-12-20-55)57-41-31-53(32-42-57)54-33-43-60(44-34-54)62(58-35-25-50(26-36-58)46-15-7-2-8-16-46)59-37-27-51(28-38-59)47-17-9-3-10-18-47;1-3-15-35(16-4-1)36-27-29-37(30-28-36)46-34-47(54-52(53-46)38-17-5-2-6-18-38)39-31-40(55-48-23-11-7-19-42(48)43-20-8-12-24-49(43)55)33-41(32-39)56-50-25-13-9-21-44(50)45-22-10-14-26-51(45)56;29-27(30,31)39-15-1-3-17-19-7-20-18-4-2-16(40-28(32,33)34)6-22(18)26(14(11-37)12-38)24(20)8-23(19)25(21(17)5-15)13(9-35)10-36;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-44H;1-34H;1-8H;3-10H,1-2H3;1-6,11H;4,6H,3H2,1-2H3;;/q;;;-1;;;;+1.
What are the key properties of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate?
lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate has a molecular weight of 2733.04 g/mol, XLogP of 39.84, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate is sourced from PubChem (CID 157457679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).