2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine

C121H154Ir2N2O4S-2 — CID 162290466

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;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/C97H138O4.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;;/h47-58,65-72,75-76,98-101H,9-46,59-64H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1;;
InChIKeyGXFFJCRREXNIDT-UHFFFAOYSA-N
MW2117.07 g/mol
LogP35.63
Rot. Bonds52

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine (PubChem CID 162290466) has the molecular formula C121H154Ir2N2O4S-2 and a molecular weight of 2117.07 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine
PubChem CID162290466
Molecular FormulaC121H154Ir2N2O4S-2
Molecular Weight2117.07 g/mol
Exact Mass2117.09
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;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/C97H138O4.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;;/h47-58,65-72,75-76,98-101H,9-46,59-64H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1;;
InChIKeyGXFFJCRREXNIDT-UHFFFAOYSA-N
XLogP35.63
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002117.07
LogP ≤ 535.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;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]tetradec-3-ene-2,4-diol;iridium
CID 162290426
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
azane;iridium;2-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(4-methyl-2-pyridinyl)-9,9-dioctyl-6H-fluoren-6-id-2-yl]pyridine;bis(2-phenylpyridine)
CID 59254104
bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)
CID 58904129
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);tris(pentane-2,4-diol);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158711323
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-bromopyridine;2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(4-hydroxypent-3-en-2-one);tris(iridium);dihydrate
CID 158734011
4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)
CID 159401165

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine (CID 162290466) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;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-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;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-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine?
The InChIKey is GXFFJCRREXNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H138O4.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;;/h47-58,65-72,75-76,98-101H,9-46,59-64H2,1-8H3;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-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine has a molecular weight of 2117.07 g/mol, XLogP of 35.63, 52 rotatable bonds, 4 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-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine is sourced from PubChem (CID 162290466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).