9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid

C174H120F2IrN7O2S3- — CID 161458477

IUPAC9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1.c1ccc2c(c1)sc1c(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cccc12
InChIInChI=1S/C60H39N3.C54H44N2.C42H24S3.C12H8F2N.C6H5NO2.Ir/c1-7-19-55-49(13-1)50-14-2-8-20-56(50)61(55)46-31-25-40(26-32-46)43-37-44(41-27-33-47(34-28-41)62-57-21-9-3-15-51(57)52-16-4-10-22-58(52)62)39-45(38-43)42-29-35-48(36-30-42)63-59-23-11-5-17-53(59)54-18-6-12-24-60(54)63;1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;1-4-19-37-31(10-1)34-16-7-13-28(40(34)43-37)25-22-26(29-14-8-17-35-32-11-2-5-20-38(32)44-41(29)35)24-27(23-25)30-15-9-18-36-33-12-3-6-21-39(33)45-42(30)36;1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;8-6(9)5-3-1-2-4-7-5;/h1-39H;5-36H,1-4H3;1-24H;2-5,7-8H,1H2;1-4H,(H,8,9);/q;;;-1;;
InChIKeyCBVMYLGOZHZUMU-UHFFFAOYSA-N
MW2667.33 g/mol
LogP47.81
Rot. Bonds18

About 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid

9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid (PubChem CID 161458477) has the molecular formula C174H120F2IrN7O2S3- and a molecular weight of 2667.33 g/mol. Its IUPAC name is 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid
PubChem CID161458477
Molecular FormulaC174H120F2IrN7O2S3-
Molecular Weight2667.33 g/mol
Exact Mass2665.83
IUPAC Name9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1.c1ccc2c(c1)sc1c(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cccc12
InChIInChI=1S/C60H39N3.C54H44N2.C42H24S3.C12H8F2N.C6H5NO2.Ir/c1-7-19-55-49(13-1)50-14-2-8-20-56(50)61(55)46-31-25-40(26-32-46)43-37-44(41-27-33-47(34-28-41)62-57-21-9-3-15-51(57)52-16-4-10-22-58(52)62)39-45(38-43)42-29-35-48(36-30-42)63-59-23-11-5-17-53(59)54-18-6-12-24-60(54)63;1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;1-4-19-37-31(10-1)34-16-7-13-28(40(34)43-37)25-22-26(29-14-8-17-35-32-11-2-5-20-38(32)44-41(29)35)24-27(23-25)30-15-9-18-36-33-12-3-6-21-39(33)45-42(30)36;1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;8-6(9)5-3-1-2-4-7-5;/h1-39H;5-36H,1-4H3;1-24H;2-5,7-8H,1H2;1-4H,(H,8,9);/q;;;-1;;
InChIKeyCBVMYLGOZHZUMU-UHFFFAOYSA-N
XLogP47.81
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms189
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002667.33
LogP ≤ 547.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid with MolForge

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Related Compounds

10H-benzo[h]quinolin-10-ide;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-methyl-2-phenylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylisoquinoline);bis(2-phenylpyridine);platinum;pyridine-2-carboxylic acid
CID 157640409
2-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline);pyridine-2-carboxylic acid;bis(2-(3H-thiophen-3-id-2-yl)pyridine)
CID 158037990
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid
CID 159204569
CID 160180400
CID 160180400
6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 160838876
3-(2H-dibenzothiophen-2-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
CID 59621473
6-(3H-dibenzothiophen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59621626
3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
CID 59621833
6-(2H-dibenzothiophen-2-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59621862
3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
CID 59621992
6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59622119
6-(2H-dibenzothiophen-2-id-3-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
CID 59622140

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid (CID 161458477) is 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1.c1ccc2c(c1)sc1c(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cccc12.
What is the InChIKey of 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid?
The InChIKey is CBVMYLGOZHZUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3.C54H44N2.C42H24S3.C12H8F2N.C6H5NO2.Ir/c1-7-19-55-49(13-1)50-14-2-8-20-56(50)61(55)46-31-25-40(26-32-46)43-37-44(41-27-33-47(34-28-41)62-57-21-9-3-15-51(57)52-16-4-10-22-58(52)62)39-45(38-43)42-29-35-48(36-30-42)63-59-23-11-5-17-53(59)54-18-6-12-24-60(54)63;1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;1-4-19-37-31(10-1)34-16-7-13-28(40(34)43-37)25-22-26(29-14-8-17-35-32-11-2-5-20-38(32)44-41(29)35)24-27(23-25)30-15-9-18-36-33-12-3-6-21-39(33)45-42(30)36;1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;8-6(9)5-3-1-2-4-7-5;/h1-39H;5-36H,1-4H3;1-24H;2-5,7-8H,1H2;1-4H,(H,8,9);/q;;;-1;;.
What are the key properties of 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid?
9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid has a molecular weight of 2667.33 g/mol, XLogP of 47.81, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 161458477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).