lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

C294H197Ir2LiN23O3S3-3 — CID 159867944

IUPAClithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C1([2H])CCCCC1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C66H48N2.C45H29N3S.C45H27NS.C42H26S.C24H22NO.C19H14NO.C18N12.2C13H12N.C9H7NO.2Ir.Li/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-16-15-25-22(14-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-48H;1-29H;1-27H;1-26H;5-7,10-11,13-15,17H,2-4,8-9H2,1H3;3-7,9-11H,1-2H3;;2*3-6,8-9H,1-2H3;1-6,11H;;;/q;;;;2*-1;;2*-1;;;;+1/i;;;;1D3,17D;1D3,2D3;;2*1D3,2D3;;;;
InChIKeyJXQBIRUYJQGLFQ-MKWFKSTESA-N
MW4609.68 g/mol
LogP74.48
Rot. Bonds36

About lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 159867944) has the molecular formula C294H197Ir2LiN23O3S3-3 and a molecular weight of 4609.68 g/mol. Its IUPAC name is lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Namelithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
PubChem CID159867944
Molecular FormulaC294H197Ir2LiN23O3S3-3
Molecular Weight4609.68 g/mol
Exact Mass4607.59
IUPAC Namelithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C1([2H])CCCCC1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C66H48N2.C45H29N3S.C45H27NS.C42H26S.C24H22NO.C19H14NO.C18N12.2C13H12N.C9H7NO.2Ir.Li/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-16-15-25-22(14-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-48H;1-29H;1-27H;1-26H;5-7,10-11,13-15,17H,2-4,8-9H2,1H3;3-7,9-11H,1-2H3;;2*3-6,8-9H,1-2H3;1-6,11H;;;/q;;;;2*-1;;2*-1;;;;+1/i;;;;1D3,17D;1D3,2D3;;2*1D3,2D3;;;;
InChIKeyJXQBIRUYJQGLFQ-MKWFKSTESA-N
XLogP74.48
TPSA354.30 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms326
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004609.68
LogP ≤ 574.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (CID 159867944) is lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C1([2H])CCCCC1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.
What is the InChIKey of lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is JXQBIRUYJQGLFQ-MKWFKSTESA-N. The full InChI is InChI=1S/C66H48N2.C45H29N3S.C45H27NS.C42H26S.C24H22NO.C19H14NO.C18N12.2C13H12N.C9H7NO.2Ir.Li/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-16-15-25-22(14-21(16)17-8-3-2-4-9-17)20-12-7-11-19-18-10-5-6-13-23(18)26-24(19)20;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-48H;1-29H;1-27H;1-26H;5-7,10-11,13-15,17H,2-4,8-9H2,1H3;3-7,9-11H,1-2H3;;2*3-6,8-9H,1-2H3;1-6,11H;;;/q;;;;2*-1;;2*-1;;;;+1/i;;;;1D3,17D;1D3,2D3;;2*1D3,2D3;;;;.
What are the key properties of lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 4609.68 g/mol, XLogP of 74.48, 36 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;quinolin-1-ium-8-olate;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 159867944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).