2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene

C168H114IrN5OS- — CID 159147918

IUPAC2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C51H30O.C42H32N2.C42H26S.2C11H9N.C11H8N.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-2-16-35-33(14-1)34-15-3-4-17-36(34)40-26-30(22-23-37(35)40)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-39-38-18-5-6-21-41(38)43-42(32)39;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-30H;5-24H,1-4H3;1-26H;2*1-9H;1-6,8-9H;/q;;;;;-1;
InChIKeyPOGCDSBLYQFHRL-UHFFFAOYSA-N
MW2443.08 g/mol
LogP42.89
Rot. Bonds10

About 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene

2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene (PubChem CID 159147918) has the molecular formula C168H114IrN5OS- and a molecular weight of 2443.08 g/mol. Its IUPAC name is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
PubChem CID159147918
Molecular FormulaC168H114IrN5OS-
Molecular Weight2443.08 g/mol
Exact Mass2441.84
IUPAC Name2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C51H30O.C42H32N2.C42H26S.2C11H9N.C11H8N.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-2-16-35-33(14-1)34-15-3-4-17-36(34)40-26-30(22-23-37(35)40)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-39-38-18-5-6-21-41(38)43-42(32)39;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-30H;5-24H,1-4H3;1-26H;2*1-9H;1-6,8-9H;/q;;;;;-1;
InChIKeyPOGCDSBLYQFHRL-UHFFFAOYSA-N
XLogP42.89
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms176
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002443.08
LogP ≤ 542.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene with MolForge

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Related Compounds

1-[3-(4-Tert-butylphenyl)-5-[1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinolin-2-ium-2-yl]benzene-6-id-1-yl]-3-[4-(4-tert-butylphenyl)-2-isoquinolin-1-ylphenyl]isoquinoline;europium;iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 157420155
Tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;bis(iridium(3+));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;tris(1-phenylisoquinoline);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 158011020
1-(1-Benzothiophen-2-yl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;bis(1-(4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone);1-(3-methylphenyl)-2-quinolin-8-ylethanone;2-(2-methylquinolin-8-yl)-1-(5-methylthiophen-2-yl)ethanone;2-(2-methylquinolin-8-yl)-1-[2-(trifluoromethyl)phenyl]ethanone;2-quinolin-8-ylisoindole-1,3-dione
CID 160066073
Tris(1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline);europium;iridium(3+);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 160533499
2-Dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline
CID 90050149
3-[3-[8-[3-[6,11-Bis(9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazin-3-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6,11-bis(9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 117932331
3-[3-[8-[3-[7,10-Bis(9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazin-3-yl]phenyl]dibenzothiophen-2-yl]phenyl]-7,10-bis(9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 117932339
2-Spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline
CID 157125814
benzaldehyde;6-N-(4-tert-butylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-(4-carbazol-9-ylphenyl)-2,9-phenanthroline-5,6-diamine;6-N-dibenzothiophen-4-yl-2,9-phenanthroline-5,6-diamine;2,9-phenanthroline-5,6-diamine;6-N-phenyl-2,9-phenanthroline-5,6-diamine;6-N-pyridin-3-yl-2,9-phenanthroline-5,6-diamine
CID 157162779
3-(3-Dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(2,4,6-trimethylphenyl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-di(propan-2-yl)phenanthro[9,10-b]pyrazine;6,11-ditert-butyl-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 157246581
10-Cyclohexa-1,3-dien-1-yl-3-[2,6-di(dibenzothiophen-4-yl)phenyl]-7-phenylphenanthro[9,10-b]pyrazine;3-[3,5-di(dibenzothiophen-4-yl)phenyl]-6,11-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine;3-[3,5-di(dibenzothiophen-4-yl)phenyl]-6,11-bis(2,4,6-trimethylphenyl)phenanthro[9,10-b]pyrazine;3-[2,6-di(dibenzothiophen-4-yl)phenyl]-6,11-dimethylphenanthro[9,10-b]pyrazine;3-[2,6-di(dibenzothiophen-4-yl)phenyl]-7,10-dimethylphenanthro[9,10-b]pyrazine;3-[2,6-di(dibenzothiophen-4-yl)phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 157321953
3-[3-[4-(7-Dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[7-(3-dibenzothiophen-2-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[7-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[7-(3-dibenzothiophen-2-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[7-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 157374358

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene (CID 159147918) is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
The InChIKey is POGCDSBLYQFHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30O.C42H32N2.C42H26S.2C11H9N.C11H8N.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-2-16-35-33(14-1)34-15-3-4-17-36(34)40-26-30(22-23-37(35)40)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-39-38-18-5-6-21-41(38)43-42(32)39;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-30H;5-24H,1-4H3;1-26H;2*1-9H;1-6,8-9H;/q;;;;;-1;.
What are the key properties of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene has a molecular weight of 2443.08 g/mol, XLogP of 42.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 159147918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).