2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine

C121H150Ir2N2O4S-2 — CID 21044173

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C97H134O4.C13H8NS.C11H8N.2Ir/c1-9-13-17-21-33-41-63-97(64-42-34-22-18-14-10-2)93-71-79(77-49-55-85-83-53-47-73(5)65-89(83)95(91(85)69-77,59-39-19-15-11-3)61-43-35-29-25-23-27-31-37-45-81(100)67-75(7)98)51-57-87(93)88-58-52-80(72-94(88)97)78-50-56-86-84-54-48-74(6)66-90(84)96(92(86)70-78,60-40-20-16-12-4)62-44-36-30-26-24-28-32-38-46-82(101)68-76(8)99;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h47-58,65-66,69-72H,9-46,59-64,67-68H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1;;
InChIKeyPMUHVSKKGJFSFZ-UHFFFAOYSA-N
MW2113.04 g/mol
LogP35.08
Rot. Bonds54

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine (PubChem CID 21044173) has the molecular formula C121H150Ir2N2O4S-2 and a molecular weight of 2113.04 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine
PubChem CID21044173
Molecular FormulaC121H150Ir2N2O4S-2
Molecular Weight2113.04 g/mol
Exact Mass2113.06
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C97H134O4.C13H8NS.C11H8N.2Ir/c1-9-13-17-21-33-41-63-97(64-42-34-22-18-14-10-2)93-71-79(77-49-55-85-83-53-47-73(5)65-89(83)95(91(85)69-77,59-39-19-15-11-3)61-43-35-29-25-23-27-31-37-45-81(100)67-75(7)98)51-57-87(93)88-58-52-80(72-94(88)97)78-50-56-86-84-54-48-74(6)66-90(84)96(92(86)70-78,60-40-20-16-12-4)62-44-36-30-26-24-28-32-38-46-82(101)68-76(8)99;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h47-58,65-66,69-72H,9-46,59-64,67-68H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1;;
InChIKeyPMUHVSKKGJFSFZ-UHFFFAOYSA-N
XLogP35.08
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002113.04
LogP ≤ 535.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine with MolForge

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Related Compounds

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-dione;iridium
CID 21044169
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044171
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium
CID 21044175
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium
CID 58121593
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine
CID 58713541
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium
CID 140813327
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline
CID 158114126
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 158203447
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline
CID 158983523
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-(4-carbazol-9-ylpentan-2-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-14-(7-methyl-9,9-dioctylfluoren-2-yl)pentacene
CID 160260490
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);1-phenylisoquinoline;5,6,11,12-tetraphenyltetracene
CID 160320549
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine
CID 160983529

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine (CID 21044173) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine?
The InChIKey is PMUHVSKKGJFSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H134O4.C13H8NS.C11H8N.2Ir/c1-9-13-17-21-33-41-63-97(64-42-34-22-18-14-10-2)93-71-79(77-49-55-85-83-53-47-73(5)65-89(83)95(91(85)69-77,59-39-19-15-11-3)61-43-35-29-25-23-27-31-37-45-81(100)67-75(7)98)51-57-87(93)88-58-52-80(72-94(88)97)78-50-56-86-84-54-48-74(6)66-90(84)96(92(86)70-78,60-40-20-16-12-4)62-44-36-30-26-24-28-32-38-46-82(101)68-76(8)99;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h47-58,65-66,69-72H,9-46,59-64,67-68H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine has a molecular weight of 2113.04 g/mol, XLogP of 35.08, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine is sourced from PubChem (CID 21044173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).