2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene

C137H109IrN4O2S2- — CID 157245326

IUPAC2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cnc(-c2[c-]cccc2)c(C)n1.[Ir].c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C43H31N.C36H22S.C35H21NS.C12H11N2.C11H24O2.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-13-27-25(11-1)26-12-3-4-15-29(26)34-30(27)19-20-32(36-34)23-10-7-9-22(21-23)24-16-8-17-31-28-14-5-6-18-33(28)37-35(24)31;1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-31H;1-22H;1-21H;3-6,8H,1-2H3;8-9,12-13H,7H2,1-6H3;/q;;;-1;;
InChIKeyWGTHQCMQWZDCHU-UHFFFAOYSA-N
MW2099.76 g/mol
LogP37.03
Rot. Bonds13

About 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene

2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 157245326) has the molecular formula C137H109IrN4O2S2- and a molecular weight of 2099.76 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
PubChem CID157245326
Molecular FormulaC137H109IrN4O2S2-
Molecular Weight2099.76 g/mol
Exact Mass2098.76
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cnc(-c2[c-]cccc2)c(C)n1.[Ir].c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C43H31N.C36H22S.C35H21NS.C12H11N2.C11H24O2.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-13-27-25(11-1)26-12-3-4-15-29(26)34-30(27)19-20-32(36-34)23-10-7-9-22(21-23)24-16-8-17-31-28-14-5-6-18-33(28)37-35(24)31;1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-31H;1-22H;1-21H;3-6,8H,1-2H3;8-9,12-13H,7H2,1-6H3;/q;;;-1;;
InChIKeyWGTHQCMQWZDCHU-UHFFFAOYSA-N
XLogP37.03
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002099.76
LogP ≤ 537.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene with MolForge

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Related Compounds

3-(7-Dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410104
3-(7'-Dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
CID 58410153
3-(7-Dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410378
5-[5-(7-Methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-8-yl)quinoxaline
CID 58500507
5-[5-(7-Methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-5-yl)quinoxaline
CID 58500521
5-[5-(7-Methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline
CID 58500557
5-[5-(7-Methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-4-yl)quinoxaline
CID 58500578
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium
CID 58713547
4-[5-[7-[7-[9,9-Bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58876416
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-7-phenylindolo[2,3-c]quinolin-10-amine
CID 68016027
10-(4-Dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 71037063
3-(4-Dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 71037135

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene (CID 157245326) is 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene is CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cnc(-c2[c-]cccc2)c(C)n1.[Ir].c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The InChIKey is WGTHQCMQWZDCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N.C36H22S.C35H21NS.C12H11N2.C11H24O2.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-13-27-25(11-1)26-12-3-4-15-29(26)34-30(27)19-20-32(36-34)23-10-7-9-22(21-23)24-16-8-17-31-28-14-5-6-18-33(28)37-35(24)31;1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-31H;1-22H;1-21H;3-6,8H,1-2H3;8-9,12-13H,7H2,1-6H3;/q;;;-1;;.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?
2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 2099.76 g/mol, XLogP of 37.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyridine;3,5-dimethyl-2-phenylpyrazine;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;2,2,6,6-tetramethylheptane-3,5-diol;4-(3-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 157245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).